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

C23H27F2N7O3 — CID 137450105

IUPAC5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,3R)-3-hydroxycyclohexyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cccn(C3CC(F)(F)C3)c2=O)nc2c(C(=O)N[C@@H]3CCC[C@@H](O)C3)cnn12
InChIInChI=1S/C23H27F2N7O3/c1-26-19-9-18(29-17-6-3-7-31(22(17)35)14-10-23(24,25)11-14)30-20-16(12-27-32(19)20)21(34)28-13-4-2-5-15(33)8-13/h3,6-7,9,12-15,26,33H,2,4-5,8,10-11H2,1H3,(H,28,34)(H,29,30)/t13-,15-/m1/s1
InChIKeySIBZTRCFADBCSP-UKRRQHHQSA-N
MW487.51 g/mol
LogP2.68
Rot. Bonds6

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

5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,3R)-3-hydroxycyclohexyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137450105) has the molecular formula C23H27F2N7O3 and a molecular weight of 487.51 g/mol. Its IUPAC name is 5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,3R)-3-hydroxycyclohexyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,3R)-3-hydroxycyclohexyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137450105
Molecular FormulaC23H27F2N7O3
Molecular Weight487.51 g/mol
Exact Mass487.21
IUPAC Name5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,3R)-3-hydroxycyclohexyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cccn(C3CC(F)(F)C3)c2=O)nc2c(C(=O)N[C@@H]3CCC[C@@H](O)C3)cnn12
InChIInChI=1S/C23H27F2N7O3/c1-26-19-9-18(29-17-6-3-7-31(22(17)35)14-10-23(24,25)11-14)30-20-16(12-27-32(19)20)21(34)28-13-4-2-5-15(33)8-13/h3,6-7,9,12-15,26,33H,2,4-5,8,10-11H2,1H3,(H,28,34)(H,29,30)/t13-,15-/m1/s1
InChIKeySIBZTRCFADBCSP-UKRRQHHQSA-N
XLogP2.68
TPSA125.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,3R)-3-hydroxycyclohexyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,3R)-3-hydroxycyclohexyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137450105) is 5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,3R)-3-hydroxycyclohexyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,3R)-3-hydroxycyclohexyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,3R)-3-hydroxycyclohexyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(Nc2cccn(C3CC(F)(F)C3)c2=O)nc2c(C(=O)N[C@@H]3CCC[C@@H](O)C3)cnn12.
What is the InChIKey of 5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,3R)-3-hydroxycyclohexyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is SIBZTRCFADBCSP-UKRRQHHQSA-N. The full InChI is InChI=1S/C23H27F2N7O3/c1-26-19-9-18(29-17-6-3-7-31(22(17)35)14-10-23(24,25)11-14)30-20-16(12-27-32(19)20)21(34)28-13-4-2-5-15(33)8-13/h3,6-7,9,12-15,26,33H,2,4-5,8,10-11H2,1H3,(H,28,34)(H,29,30)/t13-,15-/m1/s1.
What are the key properties of 5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,3R)-3-hydroxycyclohexyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,3R)-3-hydroxycyclohexyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 487.51 g/mol, XLogP of 2.68, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,3R)-3-hydroxycyclohexyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137450105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).