4-amino-1-[4-[1-amino-3-[4-amino-5-carbamoyl-1-[2-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]butyl]-2-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide

C36H39F3N10O4 — CID 167085212

IUPAC4-amino-1-[4-[1-amino-3-[4-amino-5-carbamoyl-1-[2-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]butyl]-2-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(-n2nc(C(C)CC(N)c3ccc(-n4nc(C(C)C)c(N)c4C(N)=O)c(F)c3)c(N)c2C(N)=O)c(F)c1
InChIInChI=1S/C36H39F3N10O4/c1-16(2)30-28(41)32(34(43)50)48(46-30)26-9-6-19(13-23(26)39)24(40)11-17(3)31-29(42)33(35(44)51)49(47-31)25-8-5-18(12-22(25)38)15-45-36(52)21-14-20(37)7-10-27(21)53-4/h5-10,12-14,16-17,24H,11,15,40-42H2,1-4H3,(H2,43,50)(H2,44,51)(H,45,52)
InChIKeyRZCBPSBQRQXFJJ-UHFFFAOYSA-N
MW732.77 g/mol
LogP4.09
Rot. Bonds13

About 4-amino-1-[4-[1-amino-3-[4-amino-5-carbamoyl-1-[2-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]butyl]-2-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide

4-amino-1-[4-[1-amino-3-[4-amino-5-carbamoyl-1-[2-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]butyl]-2-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide (PubChem CID 167085212) has the molecular formula C36H39F3N10O4 and a molecular weight of 732.77 g/mol. Its IUPAC name is 4-amino-1-[4-[1-amino-3-[4-amino-5-carbamoyl-1-[2-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]butyl]-2-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-1-[4-[1-amino-3-[4-amino-5-carbamoyl-1-[2-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]butyl]-2-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide
PubChem CID167085212
Molecular FormulaC36H39F3N10O4
Molecular Weight732.77 g/mol
Exact Mass732.31
IUPAC Name4-amino-1-[4-[1-amino-3-[4-amino-5-carbamoyl-1-[2-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]butyl]-2-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(-n2nc(C(C)CC(N)c3ccc(-n4nc(C(C)C)c(N)c4C(N)=O)c(F)c3)c(N)c2C(N)=O)c(F)c1
InChIInChI=1S/C36H39F3N10O4/c1-16(2)30-28(41)32(34(43)50)48(46-30)26-9-6-19(13-23(26)39)24(40)11-17(3)31-29(42)33(35(44)51)49(47-31)25-8-5-18(12-22(25)38)15-45-36(52)21-14-20(37)7-10-27(21)53-4/h5-10,12-14,16-17,24H,11,15,40-42H2,1-4H3,(H2,43,50)(H2,44,51)(H,45,52)
InChIKeyRZCBPSBQRQXFJJ-UHFFFAOYSA-N
XLogP4.09
TPSA238.21 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.77
LogP ≤ 54.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 4-amino-1-[4-[1-amino-3-[4-amino-5-carbamoyl-1-[2-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]butyl]-2-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-[1-amino-3-[4-amino-5-carbamoyl-1-[2-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]butyl]-2-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide?
The IUPAC name of 4-amino-1-[4-[1-amino-3-[4-amino-5-carbamoyl-1-[2-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]butyl]-2-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide (CID 167085212) is 4-amino-1-[4-[1-amino-3-[4-amino-5-carbamoyl-1-[2-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]butyl]-2-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for 4-amino-1-[4-[1-amino-3-[4-amino-5-carbamoyl-1-[2-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]butyl]-2-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide?
The canonical SMILES for 4-amino-1-[4-[1-amino-3-[4-amino-5-carbamoyl-1-[2-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]butyl]-2-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide is COc1ccc(F)cc1C(=O)NCc1ccc(-n2nc(C(C)CC(N)c3ccc(-n4nc(C(C)C)c(N)c4C(N)=O)c(F)c3)c(N)c2C(N)=O)c(F)c1.
What is the InChIKey of 4-amino-1-[4-[1-amino-3-[4-amino-5-carbamoyl-1-[2-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]butyl]-2-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide?
The InChIKey is RZCBPSBQRQXFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3N10O4/c1-16(2)30-28(41)32(34(43)50)48(46-30)26-9-6-19(13-23(26)39)24(40)11-17(3)31-29(42)33(35(44)51)49(47-31)25-8-5-18(12-22(25)38)15-45-36(52)21-14-20(37)7-10-27(21)53-4/h5-10,12-14,16-17,24H,11,15,40-42H2,1-4H3,(H2,43,50)(H2,44,51)(H,45,52).
What are the key properties of 4-amino-1-[4-[1-amino-3-[4-amino-5-carbamoyl-1-[2-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]butyl]-2-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide?
4-amino-1-[4-[1-amino-3-[4-amino-5-carbamoyl-1-[2-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]butyl]-2-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide has a molecular weight of 732.77 g/mol, XLogP of 4.09, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-[1-amino-3-[4-amino-5-carbamoyl-1-[2-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]butyl]-2-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 167085212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).