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

C31H28F3N7O2 — CID 20626352

IUPACbenzyl 3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)OCc2ccccc2)CC1c1cc(Nc2n[nH]c3ccccc23)nc(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C31H28F3N7O2/c1-40-15-16-41(30(42)43-19-20-9-3-2-4-10-20)18-26(40)25-17-27(37-29-22-12-6-8-14-24(22)38-39-29)36-28(35-25)21-11-5-7-13-23(21)31(32,33)34/h2-14,17,26H,15-16,18-19H2,1H3,(H2,35,36,37,38,39)
InChIKeyUFKWIONNUPVOAR-UHFFFAOYSA-N
MW587.61 g/mol
LogP6.41
Rot. Bonds6

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

benzyl 3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-methylpiperazine-1-carboxylate (PubChem CID 20626352) has the molecular formula C31H28F3N7O2 and a molecular weight of 587.61 g/mol. Its IUPAC name is benzyl 3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-methylpiperazine-1-carboxylate
PubChem CID20626352
Molecular FormulaC31H28F3N7O2
Molecular Weight587.61 g/mol
Exact Mass587.23
IUPAC Namebenzyl 3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)OCc2ccccc2)CC1c1cc(Nc2n[nH]c3ccccc23)nc(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C31H28F3N7O2/c1-40-15-16-41(30(42)43-19-20-9-3-2-4-10-20)18-26(40)25-17-27(37-29-22-12-6-8-14-24(22)38-39-29)36-28(35-25)21-11-5-7-13-23(21)31(32,33)34/h2-14,17,26H,15-16,18-19H2,1H3,(H2,35,36,37,38,39)
InChIKeyUFKWIONNUPVOAR-UHFFFAOYSA-N
XLogP6.41
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.61
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-methylpiperazine-1-carboxylate?
The IUPAC name of benzyl 3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-methylpiperazine-1-carboxylate (CID 20626352) is benzyl 3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-methylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl 3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-methylpiperazine-1-carboxylate?
The canonical SMILES for benzyl 3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-methylpiperazine-1-carboxylate is CN1CCN(C(=O)OCc2ccccc2)CC1c1cc(Nc2n[nH]c3ccccc23)nc(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of benzyl 3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-methylpiperazine-1-carboxylate?
The InChIKey is UFKWIONNUPVOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O2/c1-40-15-16-41(30(42)43-19-20-9-3-2-4-10-20)18-26(40)25-17-27(37-29-22-12-6-8-14-24(22)38-39-29)36-28(35-25)21-11-5-7-13-23(21)31(32,33)34/h2-14,17,26H,15-16,18-19H2,1H3,(H2,35,36,37,38,39).
What are the key properties of benzyl 3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-methylpiperazine-1-carboxylate?
benzyl 3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-methylpiperazine-1-carboxylate has a molecular weight of 587.61 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 20626352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).