benzyl 4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate

C31H27F3N6O2 — CID 20626354

IUPACbenzyl 4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2cc(Nc3n[nH]c4ccccc34)nc(-c3ccccc3C(F)(F)F)n2)CC1
InChIInChI=1S/C31H27F3N6O2/c32-31(33,34)24-12-6-4-10-22(24)28-35-26(18-27(36-28)37-29-23-11-5-7-13-25(23)38-39-29)21-14-16-40(17-15-21)30(41)42-19-20-8-2-1-3-9-20/h1-13,18,21H,14-17,19H2,(H2,35,36,37,38,39)
InChIKeyXTRAGGOGJCIUNI-UHFFFAOYSA-N
MW572.59 g/mol
LogP7.30
Rot. Bonds6

About benzyl 4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate

benzyl 4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate (PubChem CID 20626354) has the molecular formula C31H27F3N6O2 and a molecular weight of 572.59 g/mol. Its IUPAC name is benzyl 4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate
PubChem CID20626354
Molecular FormulaC31H27F3N6O2
Molecular Weight572.59 g/mol
Exact Mass572.21
IUPAC Namebenzyl 4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2cc(Nc3n[nH]c4ccccc34)nc(-c3ccccc3C(F)(F)F)n2)CC1
InChIInChI=1S/C31H27F3N6O2/c32-31(33,34)24-12-6-4-10-22(24)28-35-26(18-27(36-28)37-29-23-11-5-7-13-25(23)38-39-29)21-14-16-40(17-15-21)30(41)42-19-20-8-2-1-3-9-20/h1-13,18,21H,14-17,19H2,(H2,35,36,37,38,39)
InChIKeyXTRAGGOGJCIUNI-UHFFFAOYSA-N
XLogP7.30
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.59
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate (CID 20626354) is benzyl 4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(c2cc(Nc3n[nH]c4ccccc34)nc(-c3ccccc3C(F)(F)F)n2)CC1.
What is the InChIKey of benzyl 4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate?
The InChIKey is XTRAGGOGJCIUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O2/c32-31(33,34)24-12-6-4-10-22(24)28-35-26(18-27(36-28)37-29-23-11-5-7-13-25(23)38-39-29)21-14-16-40(17-15-21)30(41)42-19-20-8-2-1-3-9-20/h1-13,18,21H,14-17,19H2,(H2,35,36,37,38,39).
What are the key properties of benzyl 4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate?
benzyl 4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate has a molecular weight of 572.59 g/mol, XLogP of 7.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 20626354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).