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

C22H21BrN4O2S — CID 69101919

IUPACN-[(2R)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESCOc1ccc(C[C@H](CN)NC(=O)c2cc(Br)c(-c3ccnc4[nH]ccc34)s2)cc1
InChIInChI=1S/C22H21BrN4O2S/c1-29-15-4-2-13(3-5-15)10-14(12-24)27-22(28)19-11-18(23)20(30-19)16-6-8-25-21-17(16)7-9-26-21/h2-9,11,14H,10,12,24H2,1H3,(H,25,26)(H,27,28)/t14-/m1/s1
InChIKeyNFDAXVLLAADPOQ-CQSZACIVSA-N
MW485.41 g/mol
LogP4.36
Rot. Bonds7

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

N-[(2R)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (PubChem CID 69101919) has the molecular formula C22H21BrN4O2S and a molecular weight of 485.41 g/mol. Its IUPAC name is N-[(2R)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
PubChem CID69101919
Molecular FormulaC22H21BrN4O2S
Molecular Weight485.41 g/mol
Exact Mass484.06
IUPAC NameN-[(2R)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESCOc1ccc(C[C@H](CN)NC(=O)c2cc(Br)c(-c3ccnc4[nH]ccc34)s2)cc1
InChIInChI=1S/C22H21BrN4O2S/c1-29-15-4-2-13(3-5-15)10-14(12-24)27-22(28)19-11-18(23)20(30-19)16-6-8-25-21-17(16)7-9-26-21/h2-9,11,14H,10,12,24H2,1H3,(H,25,26)(H,27,28)/t14-/m1/s1
InChIKeyNFDAXVLLAADPOQ-CQSZACIVSA-N
XLogP4.36
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[(2R)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (CID 69101919) is N-[(2R)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[(2R)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is COc1ccc(C[C@H](CN)NC(=O)c2cc(Br)c(-c3ccnc4[nH]ccc34)s2)cc1.
What is the InChIKey of N-[(2R)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The InChIKey is NFDAXVLLAADPOQ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21BrN4O2S/c1-29-15-4-2-13(3-5-15)10-14(12-24)27-22(28)19-11-18(23)20(30-19)16-6-8-25-21-17(16)7-9-26-21/h2-9,11,14H,10,12,24H2,1H3,(H,25,26)(H,27,28)/t14-/m1/s1.
What are the key properties of N-[(2R)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
N-[(2R)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide has a molecular weight of 485.41 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 69101919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).