N-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxamide

C20H18FN5OS — CID 50923592

IUPACN-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxamide
SMILESNC[C@@H](NC(=O)c1sccc1Nc1ccnc2[nH]ccc12)c1cccc(F)c1
InChIInChI=1S/C20H18FN5OS/c21-13-3-1-2-12(10-13)17(11-22)26-20(27)18-16(6-9-28-18)25-15-5-8-24-19-14(15)4-7-23-19/h1-10,17H,11,22H2,(H,26,27)(H2,23,24,25)/t17-/m1/s1
InChIKeyDQIBCNQLDKPHDU-QGZVFWFLSA-N
MW395.46 g/mol
LogP3.94
Rot. Bonds6

About N-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxamide

N-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxamide (PubChem CID 50923592) has the molecular formula C20H18FN5OS and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxamide
PubChem CID50923592
Molecular FormulaC20H18FN5OS
Molecular Weight395.46 g/mol
Exact Mass395.12
IUPAC NameN-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxamide
SMILESNC[C@@H](NC(=O)c1sccc1Nc1ccnc2[nH]ccc12)c1cccc(F)c1
InChIInChI=1S/C20H18FN5OS/c21-13-3-1-2-12(10-13)17(11-22)26-20(27)18-16(6-9-28-18)25-15-5-8-24-19-14(15)4-7-23-19/h1-10,17H,11,22H2,(H,26,27)(H2,23,24,25)/t17-/m1/s1
InChIKeyDQIBCNQLDKPHDU-QGZVFWFLSA-N
XLogP3.94
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3-methoxyphenyl)ethyl]carbamate
CID 130442822
N-[2-amino-1-(4-methylphenyl)ethyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-3-carboxamide
CID 70795546
[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(3-fluorophenyl)ethyl]carbamate
CID 130442828
N-piperidin-1-yl-3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxamide
CID 67959432
N-pyrrolidin-1-yl-3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxamide
CID 66958088
[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate
CID 130442795
[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3,4-dichlorophenyl)ethyl]carbamate
CID 130442861
N-(2-amino-1-phenylethyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)furan-2-carboxamide
CID 70315373
N-(1-hydroxy-3-phenylpropan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-3-carboxamide
CID 75583226
4-(aminomethyl)-3,5-difluoro-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide
CID 22120662
N-(3-amino-1-phenylpropyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 24802788
3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)benzoic acid
CID 58086793

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxamide?
The IUPAC name of N-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxamide (CID 50923592) is N-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxamide?
The canonical SMILES for N-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxamide is NC[C@@H](NC(=O)c1sccc1Nc1ccnc2[nH]ccc12)c1cccc(F)c1.
What is the InChIKey of N-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxamide?
The InChIKey is DQIBCNQLDKPHDU-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H18FN5OS/c21-13-3-1-2-12(10-13)17(11-22)26-20(27)18-16(6-9-28-18)25-15-5-8-24-19-14(15)4-7-23-19/h1-10,17H,11,22H2,(H,26,27)(H2,23,24,25)/t17-/m1/s1.
What are the key properties of N-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxamide?
N-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 3.94, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxamide is sourced from PubChem (CID 50923592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).