6-cyclopropyl-N-[(3R,4R)-3-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H22F3N5O3 — CID 135224314

IUPAC6-cyclopropyl-N-[(3R,4R)-3-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nn2cc(C3CC3)cnc2c1C(=O)N[C@@]1(c2ccc(C(F)(F)F)cn2)CCOC[C@@H]1O
InChIInChI=1S/C22H22F3N5O3/c1-12-18(19-27-8-14(13-2-3-13)10-30(19)29-12)20(32)28-21(6-7-33-11-17(21)31)16-5-4-15(9-26-16)22(23,24)25/h4-5,8-10,13,17,31H,2-3,6-7,11H2,1H3,(H,28,32)/t17-,21+/m0/s1
InChIKeyJYMHKDGTQITGDX-LAUBAEHRSA-N
MW461.44 g/mol
LogP2.74
Rot. Bonds4

About 6-cyclopropyl-N-[(3R,4R)-3-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

6-cyclopropyl-N-[(3R,4R)-3-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135224314) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is 6-cyclopropyl-N-[(3R,4R)-3-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-[(3R,4R)-3-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135224314
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Name6-cyclopropyl-N-[(3R,4R)-3-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nn2cc(C3CC3)cnc2c1C(=O)N[C@@]1(c2ccc(C(F)(F)F)cn2)CCOC[C@@H]1O
InChIInChI=1S/C22H22F3N5O3/c1-12-18(19-27-8-14(13-2-3-13)10-30(19)29-12)20(32)28-21(6-7-33-11-17(21)31)16-5-4-15(9-26-16)22(23,24)25/h4-5,8-10,13,17,31H,2-3,6-7,11H2,1H3,(H,28,32)/t17-,21+/m0/s1
InChIKeyJYMHKDGTQITGDX-LAUBAEHRSA-N
XLogP2.74
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[(3R,4R)-3-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 6-cyclopropyl-N-[(3R,4R)-3-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135224314) is 6-cyclopropyl-N-[(3R,4R)-3-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-[(3R,4R)-3-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-[(3R,4R)-3-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cc(C3CC3)cnc2c1C(=O)N[C@@]1(c2ccc(C(F)(F)F)cn2)CCOC[C@@H]1O.
What is the InChIKey of 6-cyclopropyl-N-[(3R,4R)-3-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JYMHKDGTQITGDX-LAUBAEHRSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-12-18(19-27-8-14(13-2-3-13)10-30(19)29-12)20(32)28-21(6-7-33-11-17(21)31)16-5-4-15(9-26-16)22(23,24)25/h4-5,8-10,13,17,31H,2-3,6-7,11H2,1H3,(H,28,32)/t17-,21+/m0/s1.
What are the key properties of 6-cyclopropyl-N-[(3R,4R)-3-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
6-cyclopropyl-N-[(3R,4R)-3-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 461.44 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[(3R,4R)-3-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135224314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).