N-[(1S)-2,2-difluorocyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C24H25F2N7O2 — CID 146559243

IUPACN-[(1S)-2,2-difluorocyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn(C3CCOCC3)c3ncccc23)nc2c(C(=O)N[C@H]3CCC3(F)F)cnn12
InChIInChI=1S/C24H25F2N7O2/c1-27-20-11-18(17-13-32(14-5-9-35-10-6-14)21-15(17)3-2-8-28-21)30-22-16(12-29-33(20)22)23(34)31-19-4-7-24(19,25)26/h2-3,8,11-14,19,27H,4-7,9-10H2,1H3,(H,31,34)/t19-/m0/s1
InChIKeyGAJWGOQTTADCDI-IBGZPJMESA-N
MW481.51 g/mol
LogP3.67
Rot. Bonds5

About N-[(1S)-2,2-difluorocyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1S)-2,2-difluorocyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146559243) has the molecular formula C24H25F2N7O2 and a molecular weight of 481.51 g/mol. Its IUPAC name is N-[(1S)-2,2-difluorocyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2,2-difluorocyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146559243
Molecular FormulaC24H25F2N7O2
Molecular Weight481.51 g/mol
Exact Mass481.20
IUPAC NameN-[(1S)-2,2-difluorocyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn(C3CCOCC3)c3ncccc23)nc2c(C(=O)N[C@H]3CCC3(F)F)cnn12
InChIInChI=1S/C24H25F2N7O2/c1-27-20-11-18(17-13-32(14-5-9-35-10-6-14)21-15(17)3-2-8-28-21)30-22-16(12-29-33(20)22)23(34)31-19-4-7-24(19,25)26/h2-3,8,11-14,19,27H,4-7,9-10H2,1H3,(H,31,34)/t19-/m0/s1
InChIKeyGAJWGOQTTADCDI-IBGZPJMESA-N
XLogP3.67
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-2,2-difluorocyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2-difluorocyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1S)-2,2-difluorocyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146559243) is N-[(1S)-2,2-difluorocyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-2,2-difluorocyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1S)-2,2-difluorocyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-c2cn(C3CCOCC3)c3ncccc23)nc2c(C(=O)N[C@H]3CCC3(F)F)cnn12.
What is the InChIKey of N-[(1S)-2,2-difluorocyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is GAJWGOQTTADCDI-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25F2N7O2/c1-27-20-11-18(17-13-32(14-5-9-35-10-6-14)21-15(17)3-2-8-28-21)30-22-16(12-29-33(20)22)23(34)31-19-4-7-24(19,25)26/h2-3,8,11-14,19,27H,4-7,9-10H2,1H3,(H,31,34)/t19-/m0/s1.
What are the key properties of N-[(1S)-2,2-difluorocyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S)-2,2-difluorocyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 481.51 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2-difluorocyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146559243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).