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

C31H27F3N6O2 — CID 20626351

IUPACbenzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCC1c1cc(Nc2n[nH]c3ccccc23)nc(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C31H27F3N6O2/c32-31(33,34)23-14-6-4-12-21(23)28-35-25(18-27(36-28)37-29-22-13-5-7-15-24(22)38-39-29)26-16-8-9-17-40(26)30(41)42-19-20-10-2-1-3-11-20/h1-7,10-15,18,26H,8-9,16-17,19H2,(H2,35,36,37,38,39)
InChIKeyKLVCMYZKYKEZMA-UHFFFAOYSA-N
MW572.59 g/mol
LogP7.65
Rot. Bonds6

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

benzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate (PubChem CID 20626351) has the molecular formula C31H27F3N6O2 and a molecular weight of 572.59 g/mol. Its IUPAC name is benzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate
PubChem CID20626351
Molecular FormulaC31H27F3N6O2
Molecular Weight572.59 g/mol
Exact Mass572.21
IUPAC Namebenzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCC1c1cc(Nc2n[nH]c3ccccc23)nc(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C31H27F3N6O2/c32-31(33,34)23-14-6-4-12-21(23)28-35-25(18-27(36-28)37-29-22-13-5-7-15-24(22)38-39-29)26-16-8-9-17-40(26)30(41)42-19-20-10-2-1-3-11-20/h1-7,10-15,18,26H,8-9,16-17,19H2,(H2,35,36,37,38,39)
InChIKeyKLVCMYZKYKEZMA-UHFFFAOYSA-N
XLogP7.65
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 ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate (CID 20626351) is benzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCCC1c1cc(Nc2n[nH]c3ccccc23)nc(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of benzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate?
The InChIKey is KLVCMYZKYKEZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O2/c32-31(33,34)23-14-6-4-12-21(23)28-35-25(18-27(36-28)37-29-22-13-5-7-15-24(22)38-39-29)26-16-8-9-17-40(26)30(41)42-19-20-10-2-1-3-11-20/h1-7,10-15,18,26H,8-9,16-17,19H2,(H2,35,36,37,38,39).
What are the key properties of benzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate?
benzyl 2-[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 7.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 20626351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).