N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide

C21H25BrN4OS — CID 24804780

IUPACN-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESNC[C@H](CC1CCCCC1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIInChI=1S/C21H25BrN4OS/c22-17-11-18(21(27)26-14(12-23)10-13-4-2-1-3-5-13)28-19(17)15-6-8-24-20-16(15)7-9-25-20/h6-9,11,13-14H,1-5,10,12,23H2,(H,24,25)(H,26,27)/t14-/m0/s1
InChIKeyGHUNSPMEIRXTBW-AWEZNQCLSA-N
MW461.43 g/mol
LogP5.08
Rot. Bonds6

About N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide

N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (PubChem CID 24804780) has the molecular formula C21H25BrN4OS and a molecular weight of 461.43 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
PubChem CID24804780
Molecular FormulaC21H25BrN4OS
Molecular Weight461.43 g/mol
Exact Mass460.09
IUPAC NameN-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESNC[C@H](CC1CCCCC1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIInChI=1S/C21H25BrN4OS/c22-17-11-18(21(27)26-14(12-23)10-13-4-2-1-3-5-13)28-19(17)15-6-8-24-20-16(15)7-9-25-20/h6-9,11,13-14H,1-5,10,12,23H2,(H,24,25)(H,26,27)/t14-/m0/s1
InChIKeyGHUNSPMEIRXTBW-AWEZNQCLSA-N
XLogP5.08
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.43
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-((S)-1-amino-3-phenylpropan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 24803305
N-(1-amino-3-phenylpropan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 24804134
N-((S)-1-amino-3-(2-(trifluoromethyl)phenyl)propan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 44591843
N-((S)-1-amino-3-(3-(trifluoromethyl)phenyl)propan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 44591844
N-((S)-1-amino-3-(3-fluorophenyl)propan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 44592504
N-((S)-1-amino-3-(4-fluorophenyl)propan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 44592505
N-((S)-1-amino-3-(2-fluorophenyl)propan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 44592503
3-[(3-fluorophenyl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[2,3-d]pyrimidin-4-one
CID 156018235
N-[3-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-carboxamide
CID 168279025
3-Pyridinecarboxamide, N-[5-(3-thienyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-
CID 9858254
N-(3-amino-1-phenylpropyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 24802788
3-amino-N-(4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl)-2-phenylpropanamide
CID 24802961

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (CID 24804780) is N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is NC[C@H](CC1CCCCC1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1.
What is the InChIKey of N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The InChIKey is GHUNSPMEIRXTBW-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25BrN4OS/c22-17-11-18(21(27)26-14(12-23)10-13-4-2-1-3-5-13)28-19(17)15-6-8-24-20-16(15)7-9-25-20/h6-9,11,13-14H,1-5,10,12,23H2,(H,24,25)(H,26,27)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide has a molecular weight of 461.43 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 24804780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).