5-[[1-(3-fluorophenyl)-2-oxo-3-pyridinyl]amino]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H22FN7O4 — CID 137450369

IUPAC5-[[1-(3-fluorophenyl)-2-oxo-3-pyridinyl]amino]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cccn(-c3cccc(F)c3)c2=O)nc2c(C(=O)N[C@H]3COC[C@H]3O)cnn12
InChIInChI=1S/C23H22FN7O4/c1-25-20-9-19(27-16-6-3-7-30(23(16)34)14-5-2-4-13(24)8-14)29-21-15(10-26-31(20)21)22(33)28-17-11-35-12-18(17)32/h2-10,17-18,25,32H,11-12H2,1H3,(H,27,29)(H,28,33)/t17-,18+/m0/s1
InChIKeyKVSGNUFOPJAEKU-ZWKOTPCHSA-N
MW479.47 g/mol
LogP1.29
Rot. Bonds6

About 5-[[1-(3-fluorophenyl)-2-oxo-3-pyridinyl]amino]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[[1-(3-fluorophenyl)-2-oxo-3-pyridinyl]amino]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137450369) has the molecular formula C23H22FN7O4 and a molecular weight of 479.47 g/mol. Its IUPAC name is 5-[[1-(3-fluorophenyl)-2-oxo-3-pyridinyl]amino]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[[1-(3-fluorophenyl)-2-oxo-3-pyridinyl]amino]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137450369
Molecular FormulaC23H22FN7O4
Molecular Weight479.47 g/mol
Exact Mass479.17
IUPAC Name5-[[1-(3-fluorophenyl)-2-oxo-3-pyridinyl]amino]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cccn(-c3cccc(F)c3)c2=O)nc2c(C(=O)N[C@H]3COC[C@H]3O)cnn12
InChIInChI=1S/C23H22FN7O4/c1-25-20-9-19(27-16-6-3-7-30(23(16)34)14-5-2-4-13(24)8-14)29-21-15(10-26-31(20)21)22(33)28-17-11-35-12-18(17)32/h2-10,17-18,25,32H,11-12H2,1H3,(H,27,29)(H,28,33)/t17-,18+/m0/s1
InChIKeyKVSGNUFOPJAEKU-ZWKOTPCHSA-N
XLogP1.29
TPSA134.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.47
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-fluorophenyl)-2-oxo-3-pyridinyl]amino]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[[1-(3-fluorophenyl)-2-oxo-3-pyridinyl]amino]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137450369) is 5-[[1-(3-fluorophenyl)-2-oxo-3-pyridinyl]amino]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[[1-(3-fluorophenyl)-2-oxo-3-pyridinyl]amino]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[[1-(3-fluorophenyl)-2-oxo-3-pyridinyl]amino]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(Nc2cccn(-c3cccc(F)c3)c2=O)nc2c(C(=O)N[C@H]3COC[C@H]3O)cnn12.
What is the InChIKey of 5-[[1-(3-fluorophenyl)-2-oxo-3-pyridinyl]amino]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is KVSGNUFOPJAEKU-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H22FN7O4/c1-25-20-9-19(27-16-6-3-7-30(23(16)34)14-5-2-4-13(24)8-14)29-21-15(10-26-31(20)21)22(33)28-17-11-35-12-18(17)32/h2-10,17-18,25,32H,11-12H2,1H3,(H,27,29)(H,28,33)/t17-,18+/m0/s1.
What are the key properties of 5-[[1-(3-fluorophenyl)-2-oxo-3-pyridinyl]amino]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[[1-(3-fluorophenyl)-2-oxo-3-pyridinyl]amino]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 479.47 g/mol, XLogP of 1.29, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-fluorophenyl)-2-oxo-3-pyridinyl]amino]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137450369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).