N-[3-[1-(6-aminopyrimidin-4-yl)indol-6-yl]phenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide

C32H29F3N6O2 — CID 52919971

IUPACN-[3-[1-(6-aminopyrimidin-4-yl)indol-6-yl]phenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide
SMILESCN1CCC(Oc2ccc(C(=O)Nc3cccc(-c4ccc5ccn(-c6cc(N)ncn6)c5c4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H29F3N6O2/c1-40-12-10-25(11-13-40)43-28-8-7-23(16-26(28)32(33,34)35)31(42)39-24-4-2-3-21(15-24)22-6-5-20-9-14-41(27(20)17-22)30-18-29(36)37-19-38-30/h2-9,14-19,25H,10-13H2,1H3,(H,39,42)(H2,36,37,38)
InChIKeyUGTNGOJWCQAHAD-UHFFFAOYSA-N
MW586.62 g/mol
LogP6.41
Rot. Bonds6

About N-[3-[1-(6-aminopyrimidin-4-yl)indol-6-yl]phenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide

N-[3-[1-(6-aminopyrimidin-4-yl)indol-6-yl]phenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide (PubChem CID 52919971) has the molecular formula C32H29F3N6O2 and a molecular weight of 586.62 g/mol. Its IUPAC name is N-[3-[1-(6-aminopyrimidin-4-yl)indol-6-yl]phenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[1-(6-aminopyrimidin-4-yl)indol-6-yl]phenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide
PubChem CID52919971
Molecular FormulaC32H29F3N6O2
Molecular Weight586.62 g/mol
Exact Mass586.23
IUPAC NameN-[3-[1-(6-aminopyrimidin-4-yl)indol-6-yl]phenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide
SMILESCN1CCC(Oc2ccc(C(=O)Nc3cccc(-c4ccc5ccn(-c6cc(N)ncn6)c5c4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H29F3N6O2/c1-40-12-10-25(11-13-40)43-28-8-7-23(16-26(28)32(33,34)35)31(42)39-24-4-2-3-21(15-24)22-6-5-20-9-14-41(27(20)17-22)30-18-29(36)37-19-38-30/h2-9,14-19,25H,10-13H2,1H3,(H,39,42)(H2,36,37,38)
InChIKeyUGTNGOJWCQAHAD-UHFFFAOYSA-N
XLogP6.41
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.62
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(6-aminopyrimidin-4-yl)indol-6-yl]phenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[1-(6-aminopyrimidin-4-yl)indol-6-yl]phenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide (CID 52919971) is N-[3-[1-(6-aminopyrimidin-4-yl)indol-6-yl]phenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[1-(6-aminopyrimidin-4-yl)indol-6-yl]phenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[1-(6-aminopyrimidin-4-yl)indol-6-yl]phenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide is CN1CCC(Oc2ccc(C(=O)Nc3cccc(-c4ccc5ccn(-c6cc(N)ncn6)c5c4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[3-[1-(6-aminopyrimidin-4-yl)indol-6-yl]phenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide?
The InChIKey is UGTNGOJWCQAHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O2/c1-40-12-10-25(11-13-40)43-28-8-7-23(16-26(28)32(33,34)35)31(42)39-24-4-2-3-21(15-24)22-6-5-20-9-14-41(27(20)17-22)30-18-29(36)37-19-38-30/h2-9,14-19,25H,10-13H2,1H3,(H,39,42)(H2,36,37,38).
What are the key properties of N-[3-[1-(6-aminopyrimidin-4-yl)indol-6-yl]phenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide?
N-[3-[1-(6-aminopyrimidin-4-yl)indol-6-yl]phenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide has a molecular weight of 586.62 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 N-[3-[1-(6-aminopyrimidin-4-yl)indol-6-yl]phenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 52919971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).