N-(2,2-difluorocyclobutyl)-7-(methylamino)-5-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C24H26F2N8O — CID 146559236

IUPACN-(2,2-difluorocyclobutyl)-7-(methylamino)-5-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn([C@H]3CCN(C)C3)c3ncccc23)nc2c(C(=O)NC3CCC3(F)F)cnn12
InChIInChI=1S/C24H26F2N8O/c1-27-20-10-18(17-13-33(14-6-9-32(2)12-14)21-15(17)4-3-8-28-21)30-22-16(11-29-34(20)22)23(35)31-19-5-7-24(19,25)26/h3-4,8,10-11,13-14,19,27H,5-7,9,12H2,1-2H3,(H,31,35)/t14-,19?/m0/s1
InChIKeyAMEOWUDGCIAKLJ-KTQQKIMGSA-N
MW480.52 g/mol
LogP3.19
Rot. Bonds5

About N-(2,2-difluorocyclobutyl)-7-(methylamino)-5-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(2,2-difluorocyclobutyl)-7-(methylamino)-5-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146559236) has the molecular formula C24H26F2N8O and a molecular weight of 480.52 g/mol. Its IUPAC name is N-(2,2-difluorocyclobutyl)-7-(methylamino)-5-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluorocyclobutyl)-7-(methylamino)-5-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146559236
Molecular FormulaC24H26F2N8O
Molecular Weight480.52 g/mol
Exact Mass480.22
IUPAC NameN-(2,2-difluorocyclobutyl)-7-(methylamino)-5-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn([C@H]3CCN(C)C3)c3ncccc23)nc2c(C(=O)NC3CCC3(F)F)cnn12
InChIInChI=1S/C24H26F2N8O/c1-27-20-10-18(17-13-33(14-6-9-32(2)12-14)21-15(17)4-3-8-28-21)30-22-16(11-29-34(20)22)23(35)31-19-5-7-24(19,25)26/h3-4,8,10-11,13-14,19,27H,5-7,9,12H2,1-2H3,(H,31,35)/t14-,19?/m0/s1
InChIKeyAMEOWUDGCIAKLJ-KTQQKIMGSA-N
XLogP3.19
TPSA92.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluorocyclobutyl)-7-(methylamino)-5-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(2,2-difluorocyclobutyl)-7-(methylamino)-5-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146559236) is N-(2,2-difluorocyclobutyl)-7-(methylamino)-5-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(2,2-difluorocyclobutyl)-7-(methylamino)-5-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(2,2-difluorocyclobutyl)-7-(methylamino)-5-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-c2cn([C@H]3CCN(C)C3)c3ncccc23)nc2c(C(=O)NC3CCC3(F)F)cnn12.
What is the InChIKey of N-(2,2-difluorocyclobutyl)-7-(methylamino)-5-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is AMEOWUDGCIAKLJ-KTQQKIMGSA-N. The full InChI is InChI=1S/C24H26F2N8O/c1-27-20-10-18(17-13-33(14-6-9-32(2)12-14)21-15(17)4-3-8-28-21)30-22-16(11-29-34(20)22)23(35)31-19-5-7-24(19,25)26/h3-4,8,10-11,13-14,19,27H,5-7,9,12H2,1-2H3,(H,31,35)/t14-,19?/m0/s1.
What are the key properties of N-(2,2-difluorocyclobutyl)-7-(methylamino)-5-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(2,2-difluorocyclobutyl)-7-(methylamino)-5-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 480.52 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluorocyclobutyl)-7-(methylamino)-5-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146559236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).