4-[6-(3-phenoxyphenyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C30H26F3N5O — CID 142751832

IUPAC4-[6-(3-phenoxyphenyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3cccc(Oc4ccccc4)c3)ccc12
InChIInChI=1S/C30H26F3N5O/c31-30(32,33)26-18-36-29(37-21-7-5-13-34-16-21)38-28(26)25-17-35-27-15-20(11-12-24(25)27)19-6-4-10-23(14-19)39-22-8-2-1-3-9-22/h1-4,6,8-12,14-15,17-18,21,34-35H,5,7,13,16H2,(H,36,37,38)/t21-/m0/s1
InChIKeyBDMDKGVLDDBIFR-NRFANRHFSA-N
MW529.57 g/mol
LogP7.27
Rot. Bonds6

About 4-[6-(3-phenoxyphenyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[6-(3-phenoxyphenyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 142751832) has the molecular formula C30H26F3N5O and a molecular weight of 529.57 g/mol. Its IUPAC name is 4-[6-(3-phenoxyphenyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(3-phenoxyphenyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID142751832
Molecular FormulaC30H26F3N5O
Molecular Weight529.57 g/mol
Exact Mass529.21
IUPAC Name4-[6-(3-phenoxyphenyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3cccc(Oc4ccccc4)c3)ccc12
InChIInChI=1S/C30H26F3N5O/c31-30(32,33)26-18-36-29(37-21-7-5-13-34-16-21)38-28(26)25-17-35-27-15-20(11-12-24(25)27)19-6-4-10-23(14-19)39-22-8-2-1-3-9-22/h1-4,6,8-12,14-15,17-18,21,34-35H,5,7,13,16H2,(H,36,37,38)/t21-/m0/s1
InChIKeyBDMDKGVLDDBIFR-NRFANRHFSA-N
XLogP7.27
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.57
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-1H-benzimidazol-2-amine
CID 16733534
2,3-Pyridinediamine, N3-[[5-(1H-indol-6-yl)-2-(phenylmethoxy)phenyl]methyl]-
CID 11517373
N-[4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 16731782
3-(3-Phenoxybenzyl)amino-|A-carboline
CID 56666556
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-pyridin-3-ylquinazolin-4-amine
CID 3234673
6-Amino-2-(4-fluorophenyl)-4-benzyloxy-3-(4-pyridyl)-1h-pyrrolo[2,3-b]pyridine
CID 10386848
N-(4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)-1H-benzo[d]imidazol-2-amine
CID 24983495
5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-N-(3-(trifluoromethyl)phenyl)-1H-indole-1-carboxamide
CID 59394429
1-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine
CID 118057675
1-[3-(3-fluoro-5-methoxyphenyl)-5-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine
CID 118057812
1-[4-[(4-Methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-quinazolin-6-yloxyphenyl)urea
CID 134294508
4-N-(4-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}phenyl)pyrimidine-2,4-diamine
CID 10238471

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-phenoxyphenyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[6-(3-phenoxyphenyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 142751832) is 4-[6-(3-phenoxyphenyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(3-phenoxyphenyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-(3-phenoxyphenyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3cccc(Oc4ccccc4)c3)ccc12.
What is the InChIKey of 4-[6-(3-phenoxyphenyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is BDMDKGVLDDBIFR-NRFANRHFSA-N. The full InChI is InChI=1S/C30H26F3N5O/c31-30(32,33)26-18-36-29(37-21-7-5-13-34-16-21)38-28(26)25-17-35-27-15-20(11-12-24(25)27)19-6-4-10-23(14-19)39-22-8-2-1-3-9-22/h1-4,6,8-12,14-15,17-18,21,34-35H,5,7,13,16H2,(H,36,37,38)/t21-/m0/s1.
What are the key properties of 4-[6-(3-phenoxyphenyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[6-(3-phenoxyphenyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 529.57 g/mol, XLogP of 7.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-phenoxyphenyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 142751832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).