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

C22H26F2N8O2 — CID 137450202

IUPACN-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cccn([C@@H]3CCN(CCF)C3)c2=O)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12
InChIInChI=1S/C22H26F2N8O2/c1-25-19-10-18(29-20-14(11-26-32(19)20)21(33)28-17-9-15(17)24)27-16-3-2-6-31(22(16)34)13-4-7-30(12-13)8-5-23/h2-3,6,10-11,13,15,17,25H,4-5,7-9,12H2,1H3,(H,27,29)(H,28,33)/t13-,15+,17-/m1/s1
InChIKeyFVQLAKXSNVICBO-UKPHBRMFSA-N
MW472.50 g/mol
LogP1.73
Rot. Bonds8

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

N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137450202) has the molecular formula C22H26F2N8O2 and a molecular weight of 472.50 g/mol. Its IUPAC name is N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137450202
Molecular FormulaC22H26F2N8O2
Molecular Weight472.50 g/mol
Exact Mass472.21
IUPAC NameN-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cccn([C@@H]3CCN(CCF)C3)c2=O)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12
InChIInChI=1S/C22H26F2N8O2/c1-25-19-10-18(29-20-14(11-26-32(19)20)21(33)28-17-9-15(17)24)27-16-3-2-6-31(22(16)34)13-4-7-30(12-13)8-5-23/h2-3,6,10-11,13,15,17,25H,4-5,7-9,12H2,1H3,(H,27,29)(H,28,33)/t13-,15+,17-/m1/s1
InChIKeyFVQLAKXSNVICBO-UKPHBRMFSA-N
XLogP1.73
TPSA108.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 51.73
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-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-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-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137450202) is N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-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-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-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-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(Nc2cccn([C@@H]3CCN(CCF)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-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is FVQLAKXSNVICBO-UKPHBRMFSA-N. The full InChI is InChI=1S/C22H26F2N8O2/c1-25-19-10-18(29-20-14(11-26-32(19)20)21(33)28-17-9-15(17)24)27-16-3-2-6-31(22(16)34)13-4-7-30(12-13)8-5-23/h2-3,6,10-11,13,15,17,25H,4-5,7-9,12H2,1H3,(H,27,29)(H,28,33)/t13-,15+,17-/m1/s1.
What are the key properties of N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 472.50 g/mol, XLogP of 1.73, 8 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-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137450202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).