N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide

C33H34F3N7O2 — CID 24742954

IUPACN-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(OC3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1cc(NC2CC2)ncn1
InChIInChI=1S/C33H34F3N7O2/c1-20-5-6-24(17-28(20)42-31-27(4-3-11-37-31)29-18-30(39-19-38-29)40-23-7-8-23)41-32(44)21-14-22(33(34,35)36)16-26(15-21)45-25-9-12-43(2)13-10-25/h3-6,11,14-19,23,25H,7-10,12-13H2,1-2H3,(H,37,42)(H,41,44)(H,38,39,40)
InChIKeyIVFXCXPODJQBEY-UHFFFAOYSA-N
MW617.68 g/mol
LogP6.91
Rot. Bonds9

About N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide

N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide (PubChem CID 24742954) has the molecular formula C33H34F3N7O2 and a molecular weight of 617.68 g/mol. Its IUPAC name is N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide
PubChem CID24742954
Molecular FormulaC33H34F3N7O2
Molecular Weight617.68 g/mol
Exact Mass617.27
IUPAC NameN-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(OC3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1cc(NC2CC2)ncn1
InChIInChI=1S/C33H34F3N7O2/c1-20-5-6-24(17-28(20)42-31-27(4-3-11-37-31)29-18-30(39-19-38-29)40-23-7-8-23)41-32(44)21-14-22(33(34,35)36)16-26(15-21)45-25-9-12-43(2)13-10-25/h3-6,11,14-19,23,25H,7-10,12-13H2,1-2H3,(H,37,42)(H,41,44)(H,38,39,40)
InChIKeyIVFXCXPODJQBEY-UHFFFAOYSA-N
XLogP6.91
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.68
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide 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 N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide (CID 24742954) is N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(OC3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1cc(NC2CC2)ncn1.
What is the InChIKey of N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide?
The InChIKey is IVFXCXPODJQBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N7O2/c1-20-5-6-24(17-28(20)42-31-27(4-3-11-37-31)29-18-30(39-19-38-29)40-23-7-8-23)41-32(44)21-14-22(33(34,35)36)16-26(15-21)45-25-9-12-43(2)13-10-25/h3-6,11,14-19,23,25H,7-10,12-13H2,1-2H3,(H,37,42)(H,41,44)(H,38,39,40).
What are the key properties of N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide?
N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide has a molecular weight of 617.68 g/mol, XLogP of 6.91, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 24742954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).