6-cyclopropyl-N-[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-hydroxyoxan-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H19F4N5O3 — CID 129044076

IUPAC6-cyclopropyl-N-[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-hydroxyoxan-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(NC1(c2ncc(C(F)(F)F)cc2F)CCOC[C@H]1O)c1cnn2cc(C3CC3)cnc12
InChIInChI=1S/C21H19F4N5O3/c22-15-5-13(21(23,24)25)7-26-17(15)20(3-4-33-10-16(20)31)29-19(32)14-8-28-30-9-12(11-1-2-11)6-27-18(14)30/h5-9,11,16,31H,1-4,10H2,(H,29,32)/t16-,20?/m1/s1
InChIKeyLNUMRSOAPCKREB-QRIPLOBPSA-N
MW465.41 g/mol
LogP2.57
Rot. Bonds4

About 6-cyclopropyl-N-[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-hydroxyoxan-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

6-cyclopropyl-N-[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-hydroxyoxan-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129044076) has the molecular formula C21H19F4N5O3 and a molecular weight of 465.41 g/mol. Its IUPAC name is 6-cyclopropyl-N-[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-hydroxyoxan-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-hydroxyoxan-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129044076
Molecular FormulaC21H19F4N5O3
Molecular Weight465.41 g/mol
Exact Mass465.14
IUPAC Name6-cyclopropyl-N-[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-hydroxyoxan-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(NC1(c2ncc(C(F)(F)F)cc2F)CCOC[C@H]1O)c1cnn2cc(C3CC3)cnc12
InChIInChI=1S/C21H19F4N5O3/c22-15-5-13(21(23,24)25)7-26-17(15)20(3-4-33-10-16(20)31)29-19(32)14-8-28-30-9-12(11-1-2-11)6-27-18(14)30/h5-9,11,16,31H,1-4,10H2,(H,29,32)/t16-,20?/m1/s1
InChIKeyLNUMRSOAPCKREB-QRIPLOBPSA-N
XLogP2.57
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-hydroxyoxan-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 6-cyclopropyl-N-[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-hydroxyoxan-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129044076) is 6-cyclopropyl-N-[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-hydroxyoxan-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-hydroxyoxan-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-hydroxyoxan-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(NC1(c2ncc(C(F)(F)F)cc2F)CCOC[C@H]1O)c1cnn2cc(C3CC3)cnc12.
What is the InChIKey of 6-cyclopropyl-N-[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-hydroxyoxan-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LNUMRSOAPCKREB-QRIPLOBPSA-N. The full InChI is InChI=1S/C21H19F4N5O3/c22-15-5-13(21(23,24)25)7-26-17(15)20(3-4-33-10-16(20)31)29-19(32)14-8-28-30-9-12(11-1-2-11)6-27-18(14)30/h5-9,11,16,31H,1-4,10H2,(H,29,32)/t16-,20?/m1/s1.
What are the key properties of 6-cyclopropyl-N-[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-hydroxyoxan-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
6-cyclopropyl-N-[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-hydroxyoxan-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 465.41 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-hydroxyoxan-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129044076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).