N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-[[(3R,4R)-3-fluoropiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H23F3N8O — CID 71624822

IUPACN-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-[[(3R,4R)-3-fluoropiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1c[nH]c2ncc(-c3c(F)cccc3F)cc12)c1cnn2ccc(NC[C@H]3CCNC[C@@H]3F)nc12
InChIInChI=1S/C26H23F3N8O/c27-18-2-1-3-19(28)23(18)15-8-16-21(13-33-24(16)32-10-15)35-26(38)17-11-34-37-7-5-22(36-25(17)37)31-9-14-4-6-30-12-20(14)29/h1-3,5,7-8,10-11,13-14,20,30H,4,6,9,12H2,(H,31,36)(H,32,33)(H,35,38)/t14-,20+/m1/s1
InChIKeyTWIFKBILIHXMMI-VLIAUNLRSA-N
MW520.52 g/mol
LogP4.16
Rot. Bonds6

About N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-[[(3R,4R)-3-fluoropiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-[[(3R,4R)-3-fluoropiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 71624822) has the molecular formula C26H23F3N8O and a molecular weight of 520.52 g/mol. Its IUPAC name is N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-[[(3R,4R)-3-fluoropiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-[[(3R,4R)-3-fluoropiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID71624822
Molecular FormulaC26H23F3N8O
Molecular Weight520.52 g/mol
Exact Mass520.19
IUPAC NameN-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-[[(3R,4R)-3-fluoropiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1c[nH]c2ncc(-c3c(F)cccc3F)cc12)c1cnn2ccc(NC[C@H]3CCNC[C@@H]3F)nc12
InChIInChI=1S/C26H23F3N8O/c27-18-2-1-3-19(28)23(18)15-8-16-21(13-33-24(16)32-10-15)35-26(38)17-11-34-37-7-5-22(36-25(17)37)31-9-14-4-6-30-12-20(14)29/h1-3,5,7-8,10-11,13-14,20,30H,4,6,9,12H2,(H,31,36)(H,32,33)(H,35,38)/t14-,20+/m1/s1
InChIKeyTWIFKBILIHXMMI-VLIAUNLRSA-N
XLogP4.16
TPSA112.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-[[(3R,4R)-3-fluoropiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-[[(3R,4R)-3-fluoropiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 71624822) is N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-[[(3R,4R)-3-fluoropiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-[[(3R,4R)-3-fluoropiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-[[(3R,4R)-3-fluoropiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1c[nH]c2ncc(-c3c(F)cccc3F)cc12)c1cnn2ccc(NC[C@H]3CCNC[C@@H]3F)nc12.
What is the InChIKey of N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-[[(3R,4R)-3-fluoropiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is TWIFKBILIHXMMI-VLIAUNLRSA-N. The full InChI is InChI=1S/C26H23F3N8O/c27-18-2-1-3-19(28)23(18)15-8-16-21(13-33-24(16)32-10-15)35-26(38)17-11-34-37-7-5-22(36-25(17)37)31-9-14-4-6-30-12-20(14)29/h1-3,5,7-8,10-11,13-14,20,30H,4,6,9,12H2,(H,31,36)(H,32,33)(H,35,38)/t14-,20+/m1/s1.
What are the key properties of N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-[[(3R,4R)-3-fluoropiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-[[(3R,4R)-3-fluoropiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 520.52 g/mol, XLogP of 4.16, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-[[(3R,4R)-3-fluoropiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 71624822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).