5-[[1-(3,3-difluorocyclobutyl)-2-hydroxy-2H-pyridin-3-yl]amino]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H25F2N7O4 — CID 146571194

IUPAC5-[[1-(3,3-difluorocyclobutyl)-2-hydroxy-2H-pyridin-3-yl]amino]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(NC2=CC=CN(C3CC(F)(F)C3)C2O)nc2c(C(=O)N[C@H]3COC[C@H]3O)cnn12
InChIInChI=1S/C21H25F2N7O4/c1-24-17-5-16(26-13-3-2-4-29(20(13)33)11-6-21(22,23)7-11)28-18-12(8-25-30(17)18)19(32)27-14-9-34-10-15(14)31/h2-5,8,11,14-15,20,24,31,33H,6-7,9-10H2,1H3,(H,26,28)(H,27,32)/t14-,15+,20?/m0/s1
InChIKeyDCTAXFJSGBMHFF-VKWYCSODSA-N
MW477.47 g/mol
LogP0.50
Rot. Bonds6

About 5-[[1-(3,3-difluorocyclobutyl)-2-hydroxy-2H-pyridin-3-yl]amino]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[[1-(3,3-difluorocyclobutyl)-2-hydroxy-2H-pyridin-3-yl]amino]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146571194) has the molecular formula C21H25F2N7O4 and a molecular weight of 477.47 g/mol. Its IUPAC name is 5-[[1-(3,3-difluorocyclobutyl)-2-hydroxy-2H-pyridin-3-yl]amino]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[[1-(3,3-difluorocyclobutyl)-2-hydroxy-2H-pyridin-3-yl]amino]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146571194
Molecular FormulaC21H25F2N7O4
Molecular Weight477.47 g/mol
Exact Mass477.19
IUPAC Name5-[[1-(3,3-difluorocyclobutyl)-2-hydroxy-2H-pyridin-3-yl]amino]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(NC2=CC=CN(C3CC(F)(F)C3)C2O)nc2c(C(=O)N[C@H]3COC[C@H]3O)cnn12
InChIInChI=1S/C21H25F2N7O4/c1-24-17-5-16(26-13-3-2-4-29(20(13)33)11-6-21(22,23)7-11)28-18-12(8-25-30(17)18)19(32)27-14-9-34-10-15(14)31/h2-5,8,11,14-15,20,24,31,33H,6-7,9-10H2,1H3,(H,26,28)(H,27,32)/t14-,15+,20?/m0/s1
InChIKeyDCTAXFJSGBMHFF-VKWYCSODSA-N
XLogP0.50
TPSA136.28 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 50.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3,3-difluorocyclobutyl)-2-hydroxy-2H-pyridin-3-yl]amino]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[[1-(3,3-difluorocyclobutyl)-2-hydroxy-2H-pyridin-3-yl]amino]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146571194) is 5-[[1-(3,3-difluorocyclobutyl)-2-hydroxy-2H-pyridin-3-yl]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-(3,3-difluorocyclobutyl)-2-hydroxy-2H-pyridin-3-yl]amino]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[[1-(3,3-difluorocyclobutyl)-2-hydroxy-2H-pyridin-3-yl]amino]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(NC2=CC=CN(C3CC(F)(F)C3)C2O)nc2c(C(=O)N[C@H]3COC[C@H]3O)cnn12.
What is the InChIKey of 5-[[1-(3,3-difluorocyclobutyl)-2-hydroxy-2H-pyridin-3-yl]amino]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is DCTAXFJSGBMHFF-VKWYCSODSA-N. The full InChI is InChI=1S/C21H25F2N7O4/c1-24-17-5-16(26-13-3-2-4-29(20(13)33)11-6-21(22,23)7-11)28-18-12(8-25-30(17)18)19(32)27-14-9-34-10-15(14)31/h2-5,8,11,14-15,20,24,31,33H,6-7,9-10H2,1H3,(H,26,28)(H,27,32)/t14-,15+,20?/m0/s1.
What are the key properties of 5-[[1-(3,3-difluorocyclobutyl)-2-hydroxy-2H-pyridin-3-yl]amino]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[[1-(3,3-difluorocyclobutyl)-2-hydroxy-2H-pyridin-3-yl]amino]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 477.47 g/mol, XLogP of 0.50, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3,3-difluorocyclobutyl)-2-hydroxy-2H-pyridin-3-yl]amino]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146571194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).