(3S)-1-[4-methyl-5-[6-(trifluoromethyl)-1H-indazol-4-yl]pyrimidin-2-yl]pyrrolidin-3-ol

C17H16F3N5O — CID 127046692

IUPAC(3S)-1-[4-methyl-5-[6-(trifluoromethyl)-1H-indazol-4-yl]pyrimidin-2-yl]pyrrolidin-3-ol
SMILESCc1nc(N2CC[C@H](O)C2)ncc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIInChI=1S/C17H16F3N5O/c1-9-13(6-21-16(23-9)25-3-2-11(26)8-25)12-4-10(17(18,19)20)5-15-14(12)7-22-24-15/h4-7,11,26H,2-3,8H2,1H3,(H,22,24)/t11-/m0/s1
InChIKeyBNTAEJNPQLMGDJ-NSHDSACASA-N
MW363.34 g/mol
LogP2.92
Rot. Bonds2

About (3S)-1-[4-methyl-5-[6-(trifluoromethyl)-1H-indazol-4-yl]pyrimidin-2-yl]pyrrolidin-3-ol

(3S)-1-[4-methyl-5-[6-(trifluoromethyl)-1H-indazol-4-yl]pyrimidin-2-yl]pyrrolidin-3-ol (PubChem CID 127046692) has the molecular formula C17H16F3N5O and a molecular weight of 363.34 g/mol. Its IUPAC name is (3S)-1-[4-methyl-5-[6-(trifluoromethyl)-1H-indazol-4-yl]pyrimidin-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[4-methyl-5-[6-(trifluoromethyl)-1H-indazol-4-yl]pyrimidin-2-yl]pyrrolidin-3-ol
PubChem CID127046692
Molecular FormulaC17H16F3N5O
Molecular Weight363.34 g/mol
Exact Mass363.13
IUPAC Name(3S)-1-[4-methyl-5-[6-(trifluoromethyl)-1H-indazol-4-yl]pyrimidin-2-yl]pyrrolidin-3-ol
SMILESCc1nc(N2CC[C@H](O)C2)ncc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIInChI=1S/C17H16F3N5O/c1-9-13(6-21-16(23-9)25-3-2-11(26)8-25)12-4-10(17(18,19)20)5-15-14(12)7-22-24-15/h4-7,11,26H,2-3,8H2,1H3,(H,22,24)/t11-/m0/s1
InChIKeyBNTAEJNPQLMGDJ-NSHDSACASA-N
XLogP2.92
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-methyl-5-[6-(trifluoromethyl)-1H-indazol-4-yl]pyrimidin-2-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[4-methyl-5-[6-(trifluoromethyl)-1H-indazol-4-yl]pyrimidin-2-yl]pyrrolidin-3-ol (CID 127046692) is (3S)-1-[4-methyl-5-[6-(trifluoromethyl)-1H-indazol-4-yl]pyrimidin-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[4-methyl-5-[6-(trifluoromethyl)-1H-indazol-4-yl]pyrimidin-2-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[4-methyl-5-[6-(trifluoromethyl)-1H-indazol-4-yl]pyrimidin-2-yl]pyrrolidin-3-ol is Cc1nc(N2CC[C@H](O)C2)ncc1-c1cc(C(F)(F)F)cc2[nH]ncc12.
What is the InChIKey of (3S)-1-[4-methyl-5-[6-(trifluoromethyl)-1H-indazol-4-yl]pyrimidin-2-yl]pyrrolidin-3-ol?
The InChIKey is BNTAEJNPQLMGDJ-NSHDSACASA-N. The full InChI is InChI=1S/C17H16F3N5O/c1-9-13(6-21-16(23-9)25-3-2-11(26)8-25)12-4-10(17(18,19)20)5-15-14(12)7-22-24-15/h4-7,11,26H,2-3,8H2,1H3,(H,22,24)/t11-/m0/s1.
What are the key properties of (3S)-1-[4-methyl-5-[6-(trifluoromethyl)-1H-indazol-4-yl]pyrimidin-2-yl]pyrrolidin-3-ol?
(3S)-1-[4-methyl-5-[6-(trifluoromethyl)-1H-indazol-4-yl]pyrimidin-2-yl]pyrrolidin-3-ol has a molecular weight of 363.34 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-methyl-5-[6-(trifluoromethyl)-1H-indazol-4-yl]pyrimidin-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 127046692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).