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

C21H18F2N4OS — CID 69102357

IUPACN-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESNCC(Cc1cc(F)cc(F)c1)NC(=O)c1ccc(-c2ccnc3[nH]ccc23)s1
InChIInChI=1S/C21H18F2N4OS/c22-13-7-12(8-14(23)10-13)9-15(11-24)27-21(28)19-2-1-18(29-19)16-3-5-25-20-17(16)4-6-26-20/h1-8,10,15H,9,11,24H2,(H,25,26)(H,27,28)
InChIKeyXRWCBVCJZNBJHV-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.87
Rot. Bonds6

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

N-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (PubChem CID 69102357) has the molecular formula C21H18F2N4OS and a molecular weight of 412.47 g/mol. Its IUPAC name is N-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
PubChem CID69102357
Molecular FormulaC21H18F2N4OS
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC NameN-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESNCC(Cc1cc(F)cc(F)c1)NC(=O)c1ccc(-c2ccnc3[nH]ccc23)s1
InChIInChI=1S/C21H18F2N4OS/c22-13-7-12(8-14(23)10-13)9-15(11-24)27-21(28)19-2-1-18(29-19)16-3-5-25-20-17(16)4-6-26-20/h1-8,10,15H,9,11,24H2,(H,25,26)(H,27,28)
InChIKeyXRWCBVCJZNBJHV-UHFFFAOYSA-N
XLogP3.87
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (CID 69102357) is N-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is NCC(Cc1cc(F)cc(F)c1)NC(=O)c1ccc(-c2ccnc3[nH]ccc23)s1.
What is the InChIKey of N-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The InChIKey is XRWCBVCJZNBJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4OS/c22-13-7-12(8-14(23)10-13)9-15(11-24)27-21(28)19-2-1-18(29-19)16-3-5-25-20-17(16)4-6-26-20/h1-8,10,15H,9,11,24H2,(H,25,26)(H,27,28).
What are the key properties of N-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
N-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide has a molecular weight of 412.47 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 69102357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).