5-[[2-(1,1-difluoroethyl)-3-pyridinyl]amino]-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H18F3N7O — CID 137449349

IUPAC5-[[2-(1,1-difluoroethyl)-3-pyridinyl]amino]-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cccnc2C(C)(F)F)nc2c(C(=O)N[C@H]3C[C@H]3F)cnn12
InChIInChI=1S/C18H18F3N7O/c1-18(20,21)15-11(4-3-5-23-15)25-13-7-14(22-2)28-16(27-13)9(8-24-28)17(29)26-12-6-10(12)19/h3-5,7-8,10,12,22H,6H2,1-2H3,(H,25,27)(H,26,29)/t10-,12+/m1/s1
InChIKeyIJAPCJYMHXBHTK-PWSUYJOCSA-N
MW405.38 g/mol
LogP2.86
Rot. Bonds6

About 5-[[2-(1,1-difluoroethyl)-3-pyridinyl]amino]-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[[2-(1,1-difluoroethyl)-3-pyridinyl]amino]-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137449349) has the molecular formula C18H18F3N7O and a molecular weight of 405.38 g/mol. Its IUPAC name is 5-[[2-(1,1-difluoroethyl)-3-pyridinyl]amino]-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[[2-(1,1-difluoroethyl)-3-pyridinyl]amino]-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137449349
Molecular FormulaC18H18F3N7O
Molecular Weight405.38 g/mol
Exact Mass405.15
IUPAC Name5-[[2-(1,1-difluoroethyl)-3-pyridinyl]amino]-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cccnc2C(C)(F)F)nc2c(C(=O)N[C@H]3C[C@H]3F)cnn12
InChIInChI=1S/C18H18F3N7O/c1-18(20,21)15-11(4-3-5-23-15)25-13-7-14(22-2)28-16(27-13)9(8-24-28)17(29)26-12-6-10(12)19/h3-5,7-8,10,12,22H,6H2,1-2H3,(H,25,27)(H,26,29)/t10-,12+/m1/s1
InChIKeyIJAPCJYMHXBHTK-PWSUYJOCSA-N
XLogP2.86
TPSA96.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1,1-difluoroethyl)-3-pyridinyl]amino]-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[[2-(1,1-difluoroethyl)-3-pyridinyl]amino]-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137449349) is 5-[[2-(1,1-difluoroethyl)-3-pyridinyl]amino]-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[[2-(1,1-difluoroethyl)-3-pyridinyl]amino]-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[[2-(1,1-difluoroethyl)-3-pyridinyl]amino]-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(Nc2cccnc2C(C)(F)F)nc2c(C(=O)N[C@H]3C[C@H]3F)cnn12.
What is the InChIKey of 5-[[2-(1,1-difluoroethyl)-3-pyridinyl]amino]-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is IJAPCJYMHXBHTK-PWSUYJOCSA-N. The full InChI is InChI=1S/C18H18F3N7O/c1-18(20,21)15-11(4-3-5-23-15)25-13-7-14(22-2)28-16(27-13)9(8-24-28)17(29)26-12-6-10(12)19/h3-5,7-8,10,12,22H,6H2,1-2H3,(H,25,27)(H,26,29)/t10-,12+/m1/s1.
What are the key properties of 5-[[2-(1,1-difluoroethyl)-3-pyridinyl]amino]-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[[2-(1,1-difluoroethyl)-3-pyridinyl]amino]-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 405.38 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1,1-difluoroethyl)-3-pyridinyl]amino]-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137449349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).