1-[3-[amino-[2-[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]-1,3-thiazol-5-yl]methyl]phenyl]-N-[3-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C55H51F7N12O2S — CID 155107536

IUPAC1-[3-[amino-[2-[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]-1,3-thiazol-5-yl]methyl]phenyl]-N-[3-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(NCC3CC3)c3ncc(C(N)c4cccc(-n5nc(C(F)(F)F)cc5C(=O)Nc5cccc(C(NCC6CC6)c6cccc(N)c6)c5)c4)s3)ccc2F)c1
InChIInChI=1S/C55H51F7N12O2S/c56-41-18-17-36(23-42(41)70-52(76)44-25-47(55(60,61)62)71-73(44)39-11-1-5-32(19-39)26-63)50(67-28-31-15-16-31)53-68-29-45(77-53)48(65)33-6-4-12-40(22-33)74-43(24-46(72-74)54(57,58)59)51(75)69-38-10-3-8-35(21-38)49(66-27-30-13-14-30)34-7-2-9-37(64)20-34/h1-12,17-25,29-31,48-50,66-67H,13-16,26-28,63-65H2,(H,69,75)(H,70,76)
InChIKeyNWLXTEPHUNCIFE-UHFFFAOYSA-N
MW1077.15 g/mol
LogP10.46
Rot. Bonds19

About 1-[3-[amino-[2-[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]-1,3-thiazol-5-yl]methyl]phenyl]-N-[3-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-[amino-[2-[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]-1,3-thiazol-5-yl]methyl]phenyl]-N-[3-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 155107536) has the molecular formula C55H51F7N12O2S and a molecular weight of 1077.15 g/mol. Its IUPAC name is 1-[3-[amino-[2-[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]-1,3-thiazol-5-yl]methyl]phenyl]-N-[3-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-[amino-[2-[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]-1,3-thiazol-5-yl]methyl]phenyl]-N-[3-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID155107536
Molecular FormulaC55H51F7N12O2S
Molecular Weight1077.15 g/mol
Exact Mass1076.39
IUPAC Name1-[3-[amino-[2-[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]-1,3-thiazol-5-yl]methyl]phenyl]-N-[3-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(NCC3CC3)c3ncc(C(N)c4cccc(-n5nc(C(F)(F)F)cc5C(=O)Nc5cccc(C(NCC6CC6)c6cccc(N)c6)c5)c4)s3)ccc2F)c1
InChIInChI=1S/C55H51F7N12O2S/c56-41-18-17-36(23-42(41)70-52(76)44-25-47(55(60,61)62)71-73(44)39-11-1-5-32(19-39)26-63)50(67-28-31-15-16-31)53-68-29-45(77-53)48(65)33-6-4-12-40(22-33)74-43(24-46(72-74)54(57,58)59)51(75)69-38-10-3-8-35(21-38)49(66-27-30-13-14-30)34-7-2-9-37(64)20-34/h1-12,17-25,29-31,48-50,66-67H,13-16,26-28,63-65H2,(H,69,75)(H,70,76)
InChIKeyNWLXTEPHUNCIFE-UHFFFAOYSA-N
XLogP10.46
TPSA208.85 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001077.15
LogP ≤ 510.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-[3-[amino-[2-[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]-1,3-thiazol-5-yl]methyl]phenyl]-N-[3-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide with MolForge

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Related Compounds

1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665555
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118355747
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1H-pyrazol-4-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118355676
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665780
1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(2-cyclopropylethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 163812501
1-(3-carbamoylphenyl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665857
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 123349010
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665701
2-[3-(aminomethyl)phenyl]-N-[3-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[2-(cyclopropylamino)-1-hydroxy-1-phenylethyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide
CID 157115394
1-(4-aminoquinazolin-6-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665806
1-[3-(aminomethyl)phenyl]-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118355976
[3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid
CID 118355812

Frequently Asked Questions

What is the IUPAC name of 1-[3-[amino-[2-[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]-1,3-thiazol-5-yl]methyl]phenyl]-N-[3-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-[amino-[2-[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]-1,3-thiazol-5-yl]methyl]phenyl]-N-[3-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 155107536) is 1-[3-[amino-[2-[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]-1,3-thiazol-5-yl]methyl]phenyl]-N-[3-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-[amino-[2-[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]-1,3-thiazol-5-yl]methyl]phenyl]-N-[3-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-[amino-[2-[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]-1,3-thiazol-5-yl]methyl]phenyl]-N-[3-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(NCC3CC3)c3ncc(C(N)c4cccc(-n5nc(C(F)(F)F)cc5C(=O)Nc5cccc(C(NCC6CC6)c6cccc(N)c6)c5)c4)s3)ccc2F)c1.
What is the InChIKey of 1-[3-[amino-[2-[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]-1,3-thiazol-5-yl]methyl]phenyl]-N-[3-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is NWLXTEPHUNCIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H51F7N12O2S/c56-41-18-17-36(23-42(41)70-52(76)44-25-47(55(60,61)62)71-73(44)39-11-1-5-32(19-39)26-63)50(67-28-31-15-16-31)53-68-29-45(77-53)48(65)33-6-4-12-40(22-33)74-43(24-46(72-74)54(57,58)59)51(75)69-38-10-3-8-35(21-38)49(66-27-30-13-14-30)34-7-2-9-37(64)20-34/h1-12,17-25,29-31,48-50,66-67H,13-16,26-28,63-65H2,(H,69,75)(H,70,76).
What are the key properties of 1-[3-[amino-[2-[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]-1,3-thiazol-5-yl]methyl]phenyl]-N-[3-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-[amino-[2-[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]-1,3-thiazol-5-yl]methyl]phenyl]-N-[3-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 1077.15 g/mol, XLogP of 10.46, 19 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[amino-[2-[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]-1,3-thiazol-5-yl]methyl]phenyl]-N-[3-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 155107536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).