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

C22H18BrF3N4OS — CID 44591844

IUPACN-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESNC[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIInChI=1S/C22H18BrF3N4OS/c23-17-10-18(32-19(17)15-4-6-28-20-16(15)5-7-29-20)21(31)30-14(11-27)9-12-2-1-3-13(8-12)22(24,25)26/h1-8,10,14H,9,11,27H2,(H,28,29)(H,30,31)/t14-/m0/s1
InChIKeyPQASUWRZUBDZDW-AWEZNQCLSA-N
MW523.38 g/mol
LogP5.37
Rot. Bonds6

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

N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (PubChem CID 44591844) has the molecular formula C22H18BrF3N4OS and a molecular weight of 523.38 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
PubChem CID44591844
Molecular FormulaC22H18BrF3N4OS
Molecular Weight523.38 g/mol
Exact Mass522.03
IUPAC NameN-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESNC[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIInChI=1S/C22H18BrF3N4OS/c23-17-10-18(32-19(17)15-4-6-28-20-16(15)5-7-29-20)21(31)30-14(11-27)9-12-2-1-3-13(8-12)22(24,25)26/h1-8,10,14H,9,11,27H2,(H,28,29)(H,30,31)/t14-/m0/s1
InChIKeyPQASUWRZUBDZDW-AWEZNQCLSA-N
XLogP5.37
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.38
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-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-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (CID 44591844) is N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-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-[3-(trifluoromethyl)phenyl]propan-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-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is NC[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1.
What is the InChIKey of N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The InChIKey is PQASUWRZUBDZDW-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H18BrF3N4OS/c23-17-10-18(32-19(17)15-4-6-28-20-16(15)5-7-29-20)21(31)30-14(11-27)9-12-2-1-3-13(8-12)22(24,25)26/h1-8,10,14H,9,11,27H2,(H,28,29)(H,30,31)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide has a molecular weight of 523.38 g/mol, XLogP of 5.37, 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-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 44591844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).