N-[(1S)-2,2-difluorocyclobutyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H19F3N8O2 — CID 146560738

IUPACN-[(1S)-2,2-difluorocyclobutyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@H]3CCC3(F)F)cnn12
InChIInChI=1S/C22H19F3N8O2/c1-26-17-10-16(29-14-5-3-9-32(21(14)35)19-13(23)4-2-8-27-19)31-18-12(11-28-33(17)18)20(34)30-15-6-7-22(15,24)25/h2-5,8-11,15,26H,6-7H2,1H3,(H,29,31)(H,30,34)/t15-/m0/s1
InChIKeyUXPODORXXFPCRS-HNNXBMFYSA-N
MW484.44 g/mol
LogP2.73
Rot. Bonds6

About N-[(1S)-2,2-difluorocyclobutyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1S)-2,2-difluorocyclobutyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146560738) has the molecular formula C22H19F3N8O2 and a molecular weight of 484.44 g/mol. Its IUPAC name is N-[(1S)-2,2-difluorocyclobutyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2,2-difluorocyclobutyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146560738
Molecular FormulaC22H19F3N8O2
Molecular Weight484.44 g/mol
Exact Mass484.16
IUPAC NameN-[(1S)-2,2-difluorocyclobutyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@H]3CCC3(F)F)cnn12
InChIInChI=1S/C22H19F3N8O2/c1-26-17-10-16(29-14-5-3-9-32(21(14)35)19-13(23)4-2-8-27-19)31-18-12(11-28-33(17)18)20(34)30-15-6-7-22(15,24)25/h2-5,8-11,15,26H,6-7H2,1H3,(H,29,31)(H,30,34)/t15-/m0/s1
InChIKeyUXPODORXXFPCRS-HNNXBMFYSA-N
XLogP2.73
TPSA118.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2-difluorocyclobutyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1S)-2,2-difluorocyclobutyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146560738) is N-[(1S)-2,2-difluorocyclobutyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-2,2-difluorocyclobutyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1S)-2,2-difluorocyclobutyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@H]3CCC3(F)F)cnn12.
What is the InChIKey of N-[(1S)-2,2-difluorocyclobutyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is UXPODORXXFPCRS-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H19F3N8O2/c1-26-17-10-16(29-14-5-3-9-32(21(14)35)19-13(23)4-2-8-27-19)31-18-12(11-28-33(17)18)20(34)30-15-6-7-22(15,24)25/h2-5,8-11,15,26H,6-7H2,1H3,(H,29,31)(H,30,34)/t15-/m0/s1.
What are the key properties of N-[(1S)-2,2-difluorocyclobutyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S)-2,2-difluorocyclobutyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 484.44 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2-difluorocyclobutyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146560738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).