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

C21H18F2N8O2 — CID 137450293

IUPACN-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(5-fluoro-3-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cccn(-c3cncc(F)c3)c2=O)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12
InChIInChI=1S/C21H18F2N8O2/c1-24-18-7-17(29-19-13(10-26-31(18)19)20(32)28-16-6-14(16)23)27-15-3-2-4-30(21(15)33)12-5-11(22)8-25-9-12/h2-5,7-10,14,16,24H,6H2,1H3,(H,27,29)(H,28,32)/t14-,16+/m0/s1
InChIKeyPOULEXXZVSJIKG-GOEBONIOSA-N
MW452.43 g/mol
LogP2.04
Rot. Bonds6

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

N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(5-fluoro-3-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137450293) has the molecular formula C21H18F2N8O2 and a molecular weight of 452.43 g/mol. Its IUPAC name is N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(5-fluoro-3-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(5-fluoro-3-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137450293
Molecular FormulaC21H18F2N8O2
Molecular Weight452.43 g/mol
Exact Mass452.15
IUPAC NameN-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(5-fluoro-3-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cccn(-c3cncc(F)c3)c2=O)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12
InChIInChI=1S/C21H18F2N8O2/c1-24-18-7-17(29-19-13(10-26-31(18)19)20(32)28-16-6-14(16)23)27-15-3-2-4-30(21(15)33)12-5-11(22)8-25-9-12/h2-5,7-10,14,16,24H,6H2,1H3,(H,27,29)(H,28,32)/t14-,16+/m0/s1
InChIKeyPOULEXXZVSJIKG-GOEBONIOSA-N
XLogP2.04
TPSA118.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(5-fluoro-3-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(5-fluoro-3-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137450293) is N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(5-fluoro-3-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(5-fluoro-3-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(5-fluoro-3-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(Nc2cccn(-c3cncc(F)c3)c2=O)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12.
What is the InChIKey of N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(5-fluoro-3-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is POULEXXZVSJIKG-GOEBONIOSA-N. The full InChI is InChI=1S/C21H18F2N8O2/c1-24-18-7-17(29-19-13(10-26-31(18)19)20(32)28-16-6-14(16)23)27-15-3-2-4-30(21(15)33)12-5-11(22)8-25-9-12/h2-5,7-10,14,16,24H,6H2,1H3,(H,27,29)(H,28,32)/t14-,16+/m0/s1.
What are the key properties of N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(5-fluoro-3-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(5-fluoro-3-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 452.43 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(5-fluoro-3-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137450293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).