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

C24H31FN8O3 — CID 137441429

IUPAC5-[[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cccn([C@H]3CCN(CCF)C3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIInChI=1S/C24H31FN8O3/c1-26-21-12-20(28-18-4-3-9-32(24(18)35)15-7-10-31(14-15)11-8-25)30-22-16(13-27-33(21)22)23(34)29-17-5-6-19(17)36-2/h3-4,9,12-13,15,17,19,26H,5-8,10-11,14H2,1-2H3,(H,28,30)(H,29,34)/t15-,17-,19-/m0/s1
InChIKeyBPPMAZPLEMMUSW-IEZWGBDMSA-N
MW498.56 g/mol
LogP1.80
Rot. Bonds9

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

5-[[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137441429) has the molecular formula C24H31FN8O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is 5-[[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137441429
Molecular FormulaC24H31FN8O3
Molecular Weight498.56 g/mol
Exact Mass498.25
IUPAC Name5-[[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cccn([C@H]3CCN(CCF)C3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIInChI=1S/C24H31FN8O3/c1-26-21-12-20(28-18-4-3-9-32(24(18)35)15-7-10-31(14-15)11-8-25)30-22-16(13-27-33(21)22)23(34)29-17-5-6-19(17)36-2/h3-4,9,12-13,15,17,19,26H,5-8,10-11,14H2,1-2H3,(H,28,30)(H,29,34)/t15-,17-,19-/m0/s1
InChIKeyBPPMAZPLEMMUSW-IEZWGBDMSA-N
XLogP1.80
TPSA117.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137441429) is 5-[[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(1S,2S)-2-methoxycyclobutyl]-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]3CC[C@@H]3OC)cnn12.
What is the InChIKey of 5-[[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is BPPMAZPLEMMUSW-IEZWGBDMSA-N. The full InChI is InChI=1S/C24H31FN8O3/c1-26-21-12-20(28-18-4-3-9-32(24(18)35)15-7-10-31(14-15)11-8-25)30-22-16(13-27-33(21)22)23(34)29-17-5-6-19(17)36-2/h3-4,9,12-13,15,17,19,26H,5-8,10-11,14H2,1-2H3,(H,28,30)(H,29,34)/t15-,17-,19-/m0/s1.
What are the key properties of 5-[[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 498.56 g/mol, XLogP of 1.80, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137441429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).