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

C30H26F3N7O2 — CID 66804816

IUPACbenzyl 4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2cc(Nc3n[nH]c4ccccc34)nc(-c3ccccc3C(F)(F)F)n2)CC1
InChIInChI=1S/C30H26F3N7O2/c31-30(32,33)23-12-6-4-10-21(23)27-34-25(35-28-22-11-5-7-13-24(22)37-38-28)18-26(36-27)39-14-16-40(17-15-39)29(41)42-19-20-8-2-1-3-9-20/h1-13,18H,14-17,19H2,(H2,34,35,36,37,38)
InChIKeyFNRLXQWEACZWOL-UHFFFAOYSA-N
MW573.58 g/mol
LogP6.24
Rot. Bonds6

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

benzyl 4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 66804816) has the molecular formula C30H26F3N7O2 and a molecular weight of 573.58 g/mol. Its IUPAC name is benzyl 4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID66804816
Molecular FormulaC30H26F3N7O2
Molecular Weight573.58 g/mol
Exact Mass573.21
IUPAC Namebenzyl 4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2cc(Nc3n[nH]c4ccccc34)nc(-c3ccccc3C(F)(F)F)n2)CC1
InChIInChI=1S/C30H26F3N7O2/c31-30(32,33)23-12-6-4-10-21(23)27-34-25(35-28-22-11-5-7-13-24(22)37-38-28)18-26(36-27)39-14-16-40(17-15-39)29(41)42-19-20-8-2-1-3-9-20/h1-13,18H,14-17,19H2,(H2,34,35,36,37,38)
InChIKeyFNRLXQWEACZWOL-UHFFFAOYSA-N
XLogP6.24
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.58
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 4-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate
CID 21015022
benzyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 108569496
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 130303006
N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pteridin-4-amine
CID 20626371
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-[2-methyl-6-[[4-(quinolin-2-ylamino)-2-pyridinyl]amino]pyrimidin-4-yl]piperazine-1-carboxylate
CID 146170519
1-O-benzyl 4-O-(6-fluoro-1H-indazol-3-yl) piperazine-1,4-dicarboxylate
CID 67082250
benzyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 87266599
benzyl 4-[2-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]piperazine-1-carboxylate
CID 162494860
1H-indazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 90772263
benzyl 4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazine-1-carboxylate
CID 23014202

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxylate (CID 66804816) is benzyl 4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(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]piperazine-1-carboxylate?
The InChIKey is FNRLXQWEACZWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N7O2/c31-30(32,33)23-12-6-4-10-21(23)27-34-25(35-28-22-11-5-7-13-24(22)37-38-28)18-26(36-27)39-14-16-40(17-15-39)29(41)42-19-20-8-2-1-3-9-20/h1-13,18H,14-17,19H2,(H2,34,35,36,37,38).
What are the key properties of benzyl 4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxylate?
benzyl 4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 573.58 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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]piperazine-1-carboxylate is sourced from PubChem (CID 66804816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).