benzyl N-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]carbamate

C28H23F3N6O2 — CID 20626356

IUPACbenzyl N-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]carbamate
SMILESO=C(NCCc1cc(Nc2n[nH]c3ccccc23)nc(-c2ccccc2C(F)(F)F)n1)OCc1ccccc1
InChIInChI=1S/C28H23F3N6O2/c29-28(30,31)22-12-6-4-10-20(22)25-33-19(14-15-32-27(38)39-17-18-8-2-1-3-9-18)16-24(34-25)35-26-21-11-5-7-13-23(21)36-37-26/h1-13,16H,14-15,17H2,(H,32,38)(H2,33,34,35,36,37)
InChIKeyHKCMVMLXDWEBDS-UHFFFAOYSA-N
MW532.53 g/mol
LogP6.25
Rot. Bonds8

About benzyl N-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]carbamate

benzyl N-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]carbamate (PubChem CID 20626356) has the molecular formula C28H23F3N6O2 and a molecular weight of 532.53 g/mol. Its IUPAC name is benzyl N-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]carbamate
PubChem CID20626356
Molecular FormulaC28H23F3N6O2
Molecular Weight532.53 g/mol
Exact Mass532.18
IUPAC Namebenzyl N-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]carbamate
SMILESO=C(NCCc1cc(Nc2n[nH]c3ccccc23)nc(-c2ccccc2C(F)(F)F)n1)OCc1ccccc1
InChIInChI=1S/C28H23F3N6O2/c29-28(30,31)22-12-6-4-10-20(22)25-33-19(14-15-32-27(38)39-17-18-8-2-1-3-9-18)16-24(34-25)35-26-21-11-5-7-13-23(21)36-37-26/h1-13,16H,14-15,17H2,(H,32,38)(H2,33,34,35,36,37)
InChIKeyHKCMVMLXDWEBDS-UHFFFAOYSA-N
XLogP6.25
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.53
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl N-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]carbamate (CID 20626356) is benzyl N-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]carbamate is O=C(NCCc1cc(Nc2n[nH]c3ccccc23)nc(-c2ccccc2C(F)(F)F)n1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]carbamate?
The InChIKey is HKCMVMLXDWEBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O2/c29-28(30,31)22-12-6-4-10-20(22)25-33-19(14-15-32-27(38)39-17-18-8-2-1-3-9-18)16-24(34-25)35-26-21-11-5-7-13-23(21)36-37-26/h1-13,16H,14-15,17H2,(H,32,38)(H2,33,34,35,36,37).
What are the key properties of benzyl N-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]carbamate?
benzyl N-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]carbamate has a molecular weight of 532.53 g/mol, XLogP of 6.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]carbamate is sourced from PubChem (CID 20626356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).