N-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

C22H20F2N6OS — CID 86726673

IUPACN-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESN[C@H]1CCCN(c2c(NC(=O)c3csc(-c4c(F)cccc4F)n3)cnc3[nH]ccc23)C1
InChIInChI=1S/C22H20F2N6OS/c23-14-4-1-5-15(24)18(14)22-29-17(11-32-22)21(31)28-16-9-27-20-13(6-7-26-20)19(16)30-8-2-3-12(25)10-30/h1,4-7,9,11-12H,2-3,8,10,25H2,(H,26,27)(H,28,31)/t12-/m0/s1
InChIKeyDXKDDPZVTQBIHW-LBPRGKRZSA-N
MW454.51 g/mol
LogP4.14
Rot. Bonds4

About N-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

N-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 86726673) has the molecular formula C22H20F2N6OS and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID86726673
Molecular FormulaC22H20F2N6OS
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC NameN-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESN[C@H]1CCCN(c2c(NC(=O)c3csc(-c4c(F)cccc4F)n3)cnc3[nH]ccc23)C1
InChIInChI=1S/C22H20F2N6OS/c23-14-4-1-5-15(24)18(14)22-29-17(11-32-22)21(31)28-16-9-27-20-13(6-7-26-20)19(16)30-8-2-3-12(25)10-30/h1,4-7,9,11-12H,2-3,8,10,25H2,(H,26,27)(H,28,31)/t12-/m0/s1
InChIKeyDXKDDPZVTQBIHW-LBPRGKRZSA-N
XLogP4.14
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 86726673) is N-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is N[C@H]1CCCN(c2c(NC(=O)c3csc(-c4c(F)cccc4F)n3)cnc3[nH]ccc23)C1.
What is the InChIKey of N-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is DXKDDPZVTQBIHW-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H20F2N6OS/c23-14-4-1-5-15(24)18(14)22-29-17(11-32-22)21(31)28-16-9-27-20-13(6-7-26-20)19(16)30-8-2-3-12(25)10-30/h1,4-7,9,11-12H,2-3,8,10,25H2,(H,26,27)(H,28,31)/t12-/m0/s1.
What are the key properties of N-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
N-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 454.51 g/mol, XLogP of 4.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 86726673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).