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

C23H23F2N7O2 — CID 146559989

IUPACN-[(1S)-2,2-difluorocyclobutyl]-5-[1-(3-hydroxycyclobutyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn(C3CC(O)C3)c3ncccc23)nc2c(C(=O)N[C@H]3CCC3(F)F)cnn12
InChIInChI=1S/C23H23F2N7O2/c1-26-19-9-17(16-11-31(12-7-13(33)8-12)20-14(16)3-2-6-27-20)29-21-15(10-28-32(19)21)22(34)30-18-4-5-23(18,24)25/h2-3,6,9-13,18,26,33H,4-5,7-8H2,1H3,(H,30,34)/t12?,13?,18-/m0/s1
InChIKeyKMVGBVIAENDPNV-KJBLDROHSA-N
MW467.48 g/mol
LogP3.01
Rot. Bonds5

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

N-[(1S)-2,2-difluorocyclobutyl]-5-[1-(3-hydroxycyclobutyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146559989) has the molecular formula C23H23F2N7O2 and a molecular weight of 467.48 g/mol. Its IUPAC name is N-[(1S)-2,2-difluorocyclobutyl]-5-[1-(3-hydroxycyclobutyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2,2-difluorocyclobutyl]-5-[1-(3-hydroxycyclobutyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146559989
Molecular FormulaC23H23F2N7O2
Molecular Weight467.48 g/mol
Exact Mass467.19
IUPAC NameN-[(1S)-2,2-difluorocyclobutyl]-5-[1-(3-hydroxycyclobutyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn(C3CC(O)C3)c3ncccc23)nc2c(C(=O)N[C@H]3CCC3(F)F)cnn12
InChIInChI=1S/C23H23F2N7O2/c1-26-19-9-17(16-11-31(12-7-13(33)8-12)20-14(16)3-2-6-27-20)29-21-15(10-28-32(19)21)22(34)30-18-4-5-23(18,24)25/h2-3,6,9-13,18,26,33H,4-5,7-8H2,1H3,(H,30,34)/t12?,13?,18-/m0/s1
InChIKeyKMVGBVIAENDPNV-KJBLDROHSA-N
XLogP3.01
TPSA109.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-2,2-difluorocyclobutyl]-5-[1-(3-hydroxycyclobutyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)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]-5-[1-(3-hydroxycyclobutyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1S)-2,2-difluorocyclobutyl]-5-[1-(3-hydroxycyclobutyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146559989) is N-[(1S)-2,2-difluorocyclobutyl]-5-[1-(3-hydroxycyclobutyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-2,2-difluorocyclobutyl]-5-[1-(3-hydroxycyclobutyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1S)-2,2-difluorocyclobutyl]-5-[1-(3-hydroxycyclobutyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-c2cn(C3CC(O)C3)c3ncccc23)nc2c(C(=O)N[C@H]3CCC3(F)F)cnn12.
What is the InChIKey of N-[(1S)-2,2-difluorocyclobutyl]-5-[1-(3-hydroxycyclobutyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is KMVGBVIAENDPNV-KJBLDROHSA-N. The full InChI is InChI=1S/C23H23F2N7O2/c1-26-19-9-17(16-11-31(12-7-13(33)8-12)20-14(16)3-2-6-27-20)29-21-15(10-28-32(19)21)22(34)30-18-4-5-23(18,24)25/h2-3,6,9-13,18,26,33H,4-5,7-8H2,1H3,(H,30,34)/t12?,13?,18-/m0/s1.
What are the key properties of N-[(1S)-2,2-difluorocyclobutyl]-5-[1-(3-hydroxycyclobutyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S)-2,2-difluorocyclobutyl]-5-[1-(3-hydroxycyclobutyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 467.48 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2-difluorocyclobutyl]-5-[1-(3-hydroxycyclobutyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146559989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).