N-[(2S)-3-(3-bicyclo[3.1.0]hexanyl)-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carboxamide

C26H31ClN6O2S — CID 171424542

IUPACN-[(2S)-3-(3-bicyclo[3.1.0]hexanyl)-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carboxamide
SMILESCc1ncc(Cl)cc1N[C@@H](C)c1ccc(C(=O)N[C@@H](CC2CC3CC3C2)C(=O)Nc2cnn(C)c2)s1
InChIInChI=1S/C26H31ClN6O2S/c1-14-21(10-19(27)11-28-14)30-15(2)23-4-5-24(36-23)26(35)32-22(8-16-6-17-9-18(17)7-16)25(34)31-20-12-29-33(3)13-20/h4-5,10-13,15-18,22,30H,6-9H2,1-3H3,(H,31,34)(H,32,35)/t15-,16?,17?,18?,22-/m0/s1
InChIKeyFAXITIDPCSZACD-OFNJNSHXSA-N
MW527.09 g/mol
LogP5.18
Rot. Bonds9

About N-[(2S)-3-(3-bicyclo[3.1.0]hexanyl)-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carboxamide

N-[(2S)-3-(3-bicyclo[3.1.0]hexanyl)-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carboxamide (PubChem CID 171424542) has the molecular formula C26H31ClN6O2S and a molecular weight of 527.09 g/mol. Its IUPAC name is N-[(2S)-3-(3-bicyclo[3.1.0]hexanyl)-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3-bicyclo[3.1.0]hexanyl)-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carboxamide
PubChem CID171424542
Molecular FormulaC26H31ClN6O2S
Molecular Weight527.09 g/mol
Exact Mass526.19
IUPAC NameN-[(2S)-3-(3-bicyclo[3.1.0]hexanyl)-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carboxamide
SMILESCc1ncc(Cl)cc1N[C@@H](C)c1ccc(C(=O)N[C@@H](CC2CC3CC3C2)C(=O)Nc2cnn(C)c2)s1
InChIInChI=1S/C26H31ClN6O2S/c1-14-21(10-19(27)11-28-14)30-15(2)23-4-5-24(36-23)26(35)32-22(8-16-6-17-9-18(17)7-16)25(34)31-20-12-29-33(3)13-20/h4-5,10-13,15-18,22,30H,6-9H2,1-3H3,(H,31,34)(H,32,35)/t15-,16?,17?,18?,22-/m0/s1
InChIKeyFAXITIDPCSZACD-OFNJNSHXSA-N
XLogP5.18
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.09
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-3-(3-bicyclo[3.1.0]hexanyl)-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-bicyclo[3.1.0]hexanyl)-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-3-(3-bicyclo[3.1.0]hexanyl)-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carboxamide (CID 171424542) is N-[(2S)-3-(3-bicyclo[3.1.0]hexanyl)-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3-bicyclo[3.1.0]hexanyl)-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-3-(3-bicyclo[3.1.0]hexanyl)-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carboxamide is Cc1ncc(Cl)cc1N[C@@H](C)c1ccc(C(=O)N[C@@H](CC2CC3CC3C2)C(=O)Nc2cnn(C)c2)s1.
What is the InChIKey of N-[(2S)-3-(3-bicyclo[3.1.0]hexanyl)-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carboxamide?
The InChIKey is FAXITIDPCSZACD-OFNJNSHXSA-N. The full InChI is InChI=1S/C26H31ClN6O2S/c1-14-21(10-19(27)11-28-14)30-15(2)23-4-5-24(36-23)26(35)32-22(8-16-6-17-9-18(17)7-16)25(34)31-20-12-29-33(3)13-20/h4-5,10-13,15-18,22,30H,6-9H2,1-3H3,(H,31,34)(H,32,35)/t15-,16?,17?,18?,22-/m0/s1.
What are the key properties of N-[(2S)-3-(3-bicyclo[3.1.0]hexanyl)-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carboxamide?
N-[(2S)-3-(3-bicyclo[3.1.0]hexanyl)-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carboxamide has a molecular weight of 527.09 g/mol, XLogP of 5.18, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3-bicyclo[3.1.0]hexanyl)-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 171424542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).