N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid

C43H51F4N7O6S — CID 90681056

IUPACN-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1csc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5C[C@@H](C)N[C@@H](C)C5)cc4CN4CCOCC4)c3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C41H50FN7O4S.C2HF3O2/c1-26-21-49(22-27(2)44-26)23-29-7-12-36(31(17-29)24-48-13-15-52-16-14-48)30-5-4-6-35(18-30)53-40-37(19-32(42)20-43-40)38(50)46-33-8-10-34(11-9-33)47-39(51)41-45-28(3)25-54-41;3-2(4,5)1(6)7/h4-7,12,17-20,25-27,33-34,44H,8-11,13-16,21-24H2,1-3H3,(H,46,50)(H,47,51);(H,6,7)/t26-,27+,33?,34?;
InChIKeyBBVZNTWNFWLDSK-MOVBVBBYSA-N
MW869.98 g/mol
LogP6.56
Rot. Bonds11

About N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid

N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 90681056) has the molecular formula C43H51F4N7O6S and a molecular weight of 869.98 g/mol. Its IUPAC name is N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID90681056
Molecular FormulaC43H51F4N7O6S
Molecular Weight869.98 g/mol
Exact Mass869.36
IUPAC NameN-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1csc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5C[C@@H](C)N[C@@H](C)C5)cc4CN4CCOCC4)c3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C41H50FN7O4S.C2HF3O2/c1-26-21-49(22-27(2)44-26)23-29-7-12-36(31(17-29)24-48-13-15-52-16-14-48)30-5-4-6-35(18-30)53-40-37(19-32(42)20-43-40)38(50)46-33-8-10-34(11-9-33)47-39(51)41-45-28(3)25-54-41;3-2(4,5)1(6)7/h4-7,12,17-20,25-27,33-34,44H,8-11,13-16,21-24H2,1-3H3,(H,46,50)(H,47,51);(H,6,7)/t26-,27+,33?,34?;
InChIKeyBBVZNTWNFWLDSK-MOVBVBBYSA-N
XLogP6.56
TPSA158.25 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.98
LogP ≤ 56.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 90681056) is N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1csc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5C[C@@H](C)N[C@@H](C)C5)cc4CN4CCOCC4)c3)CC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BBVZNTWNFWLDSK-MOVBVBBYSA-N. The full InChI is InChI=1S/C41H50FN7O4S.C2HF3O2/c1-26-21-49(22-27(2)44-26)23-29-7-12-36(31(17-29)24-48-13-15-52-16-14-48)30-5-4-6-35(18-30)53-40-37(19-32(42)20-43-40)38(50)46-33-8-10-34(11-9-33)47-39(51)41-45-28(3)25-54-41;3-2(4,5)1(6)7/h4-7,12,17-20,25-27,33-34,44H,8-11,13-16,21-24H2,1-3H3,(H,46,50)(H,47,51);(H,6,7)/t26-,27+,33?,34?;.
What are the key properties of N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 869.98 g/mol, XLogP of 6.56, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90681056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).