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

C21H23F2N7O3 — CID 137449177

IUPACN-[(1S,2R)-2-fluorocyclopropyl]-5-[[5-fluoro-1-[(3R)-oxan-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cc(F)cn([C@@H]3CCCOC3)c2=O)nc2c(C(=O)N[C@H]3C[C@H]3F)cnn12
InChIInChI=1S/C21H23F2N7O3/c1-24-18-7-17(28-19-13(8-25-30(18)19)20(31)27-15-6-14(15)23)26-16-5-11(22)9-29(21(16)32)12-3-2-4-33-10-12/h5,7-9,12,14-15,24H,2-4,6,10H2,1H3,(H,26,28)(H,27,31)/t12-,14-,15+/m1/s1
InChIKeyIBQLWBPOKYVCFV-YUELXQCFSA-N
MW459.46 g/mol
LogP2.01
Rot. Bonds6

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

N-[(1S,2R)-2-fluorocyclopropyl]-5-[[5-fluoro-1-[(3R)-oxan-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137449177) has the molecular formula C21H23F2N7O3 and a molecular weight of 459.46 g/mol. Its IUPAC name is N-[(1S,2R)-2-fluorocyclopropyl]-5-[[5-fluoro-1-[(3R)-oxan-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-fluorocyclopropyl]-5-[[5-fluoro-1-[(3R)-oxan-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137449177
Molecular FormulaC21H23F2N7O3
Molecular Weight459.46 g/mol
Exact Mass459.18
IUPAC NameN-[(1S,2R)-2-fluorocyclopropyl]-5-[[5-fluoro-1-[(3R)-oxan-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cc(F)cn([C@@H]3CCCOC3)c2=O)nc2c(C(=O)N[C@H]3C[C@H]3F)cnn12
InChIInChI=1S/C21H23F2N7O3/c1-24-18-7-17(28-19-13(8-25-30(18)19)20(31)27-15-6-14(15)23)26-16-5-11(22)9-29(21(16)32)12-3-2-4-33-10-12/h5,7-9,12,14-15,24H,2-4,6,10H2,1H3,(H,26,28)(H,27,31)/t12-,14-,15+/m1/s1
InChIKeyIBQLWBPOKYVCFV-YUELXQCFSA-N
XLogP2.01
TPSA114.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(1S,2R)-2-fluorocyclopropyl]-5-[[5-fluoro-1-[(3R)-oxan-3-yl]-2-oxo-3-pyridinyl]amino]-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,2R)-2-fluorocyclopropyl]-5-[[5-fluoro-1-[(3R)-oxan-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1S,2R)-2-fluorocyclopropyl]-5-[[5-fluoro-1-[(3R)-oxan-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137449177) is N-[(1S,2R)-2-fluorocyclopropyl]-5-[[5-fluoro-1-[(3R)-oxan-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-fluorocyclopropyl]-5-[[5-fluoro-1-[(3R)-oxan-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-fluorocyclopropyl]-5-[[5-fluoro-1-[(3R)-oxan-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(Nc2cc(F)cn([C@@H]3CCCOC3)c2=O)nc2c(C(=O)N[C@H]3C[C@H]3F)cnn12.
What is the InChIKey of N-[(1S,2R)-2-fluorocyclopropyl]-5-[[5-fluoro-1-[(3R)-oxan-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is IBQLWBPOKYVCFV-YUELXQCFSA-N. The full InChI is InChI=1S/C21H23F2N7O3/c1-24-18-7-17(28-19-13(8-25-30(18)19)20(31)27-15-6-14(15)23)26-16-5-11(22)9-29(21(16)32)12-3-2-4-33-10-12/h5,7-9,12,14-15,24H,2-4,6,10H2,1H3,(H,26,28)(H,27,31)/t12-,14-,15+/m1/s1.
What are the key properties of N-[(1S,2R)-2-fluorocyclopropyl]-5-[[5-fluoro-1-[(3R)-oxan-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S,2R)-2-fluorocyclopropyl]-5-[[5-fluoro-1-[(3R)-oxan-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 459.46 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-fluorocyclopropyl]-5-[[5-fluoro-1-[(3R)-oxan-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137449177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).