N-[[(3S,3aS,6aR)-2-[2-(2,3-dimethylphenyl)-1,3-thiazole-4-carbonyl]-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-1-methylindazole-3-carboxamide

C29H29F2N5O2S — CID 161267768

IUPACN-[[(3S,3aS,6aR)-2-[2-(2,3-dimethylphenyl)-1,3-thiazole-4-carbonyl]-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-1-methylindazole-3-carboxamide
SMILESCc1cccc(-c2nc(C(=O)N3C[C@@H]4CC(F)(F)C[C@@H]4[C@H]3CNC(=O)c3nn(C)c4ccccc34)cs2)c1C
InChIInChI=1S/C29H29F2N5O2S/c1-16-7-6-9-19(17(16)2)27-33-22(15-39-27)28(38)36-14-18-11-29(30,31)12-21(18)24(36)13-32-26(37)25-20-8-4-5-10-23(20)35(3)34-25/h4-10,15,18,21,24H,11-14H2,1-3H3,(H,32,37)/t18-,21-,24+/m0/s1
InChIKeyVDKKXMJTEJNFKA-NSXLHWASSA-N
MW549.65 g/mol
LogP5.23
Rot. Bonds5

About N-[[(3S,3aS,6aR)-2-[2-(2,3-dimethylphenyl)-1,3-thiazole-4-carbonyl]-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-1-methylindazole-3-carboxamide

N-[[(3S,3aS,6aR)-2-[2-(2,3-dimethylphenyl)-1,3-thiazole-4-carbonyl]-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-1-methylindazole-3-carboxamide (PubChem CID 161267768) has the molecular formula C29H29F2N5O2S and a molecular weight of 549.65 g/mol. Its IUPAC name is N-[[(3S,3aS,6aR)-2-[2-(2,3-dimethylphenyl)-1,3-thiazole-4-carbonyl]-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-1-methylindazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(3S,3aS,6aR)-2-[2-(2,3-dimethylphenyl)-1,3-thiazole-4-carbonyl]-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-1-methylindazole-3-carboxamide
PubChem CID161267768
Molecular FormulaC29H29F2N5O2S
Molecular Weight549.65 g/mol
Exact Mass549.20
IUPAC NameN-[[(3S,3aS,6aR)-2-[2-(2,3-dimethylphenyl)-1,3-thiazole-4-carbonyl]-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-1-methylindazole-3-carboxamide
SMILESCc1cccc(-c2nc(C(=O)N3C[C@@H]4CC(F)(F)C[C@@H]4[C@H]3CNC(=O)c3nn(C)c4ccccc34)cs2)c1C
InChIInChI=1S/C29H29F2N5O2S/c1-16-7-6-9-19(17(16)2)27-33-22(15-39-27)28(38)36-14-18-11-29(30,31)12-21(18)24(36)13-32-26(37)25-20-8-4-5-10-23(20)35(3)34-25/h4-10,15,18,21,24H,11-14H2,1-3H3,(H,32,37)/t18-,21-,24+/m0/s1
InChIKeyVDKKXMJTEJNFKA-NSXLHWASSA-N
XLogP5.23
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.65
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(3S,3aS,6aR)-2-[2-(2,3-dimethylphenyl)-1,3-thiazole-4-carbonyl]-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-1-methylindazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS,6aR)-2-[2-(2,3-dimethylphenyl)-1,3-thiazole-4-carbonyl]-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-1-methylindazole-3-carboxamide?
The IUPAC name of N-[[(3S,3aS,6aR)-2-[2-(2,3-dimethylphenyl)-1,3-thiazole-4-carbonyl]-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-1-methylindazole-3-carboxamide (CID 161267768) is N-[[(3S,3aS,6aR)-2-[2-(2,3-dimethylphenyl)-1,3-thiazole-4-carbonyl]-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-1-methylindazole-3-carboxamide.
What is the SMILES notation for N-[[(3S,3aS,6aR)-2-[2-(2,3-dimethylphenyl)-1,3-thiazole-4-carbonyl]-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-1-methylindazole-3-carboxamide?
The canonical SMILES for N-[[(3S,3aS,6aR)-2-[2-(2,3-dimethylphenyl)-1,3-thiazole-4-carbonyl]-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-1-methylindazole-3-carboxamide is Cc1cccc(-c2nc(C(=O)N3C[C@@H]4CC(F)(F)C[C@@H]4[C@H]3CNC(=O)c3nn(C)c4ccccc34)cs2)c1C.
What is the InChIKey of N-[[(3S,3aS,6aR)-2-[2-(2,3-dimethylphenyl)-1,3-thiazole-4-carbonyl]-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-1-methylindazole-3-carboxamide?
The InChIKey is VDKKXMJTEJNFKA-NSXLHWASSA-N. The full InChI is InChI=1S/C29H29F2N5O2S/c1-16-7-6-9-19(17(16)2)27-33-22(15-39-27)28(38)36-14-18-11-29(30,31)12-21(18)24(36)13-32-26(37)25-20-8-4-5-10-23(20)35(3)34-25/h4-10,15,18,21,24H,11-14H2,1-3H3,(H,32,37)/t18-,21-,24+/m0/s1.
What are the key properties of N-[[(3S,3aS,6aR)-2-[2-(2,3-dimethylphenyl)-1,3-thiazole-4-carbonyl]-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-1-methylindazole-3-carboxamide?
N-[[(3S,3aS,6aR)-2-[2-(2,3-dimethylphenyl)-1,3-thiazole-4-carbonyl]-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-1-methylindazole-3-carboxamide has a molecular weight of 549.65 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS,6aR)-2-[2-(2,3-dimethylphenyl)-1,3-thiazole-4-carbonyl]-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-1-methylindazole-3-carboxamide is sourced from PubChem (CID 161267768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).