N-[6-(3-hydroxy-1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-4-methyl-7-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C31H33F3N6O4 — CID 146178210

IUPACN-[6-(3-hydroxy-1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-4-methyl-7-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1cc2c(Oc3ccc4c(c3)CN(C(=O)Nc3cnc(OC5CCN(C)CC5O)c(C(F)(F)F)c3)CC4C)ccnc2[nH]1
InChIInChI=1S/C31H33F3N6O4/c1-17-14-40(15-19-11-21(4-5-22(17)19)43-26-6-8-35-28-23(26)10-18(2)37-28)30(42)38-20-12-24(31(32,33)34)29(36-13-20)44-27-7-9-39(3)16-25(27)41/h4-6,8,10-13,17,25,27,41H,7,9,14-16H2,1-3H3,(H,35,37)(H,38,42)
InChIKeyRPRXHOGEIPORPY-UHFFFAOYSA-N
MW610.64 g/mol
LogP5.67
Rot. Bonds5

About N-[6-(3-hydroxy-1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-4-methyl-7-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[6-(3-hydroxy-1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-4-methyl-7-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 146178210) has the molecular formula C31H33F3N6O4 and a molecular weight of 610.64 g/mol. Its IUPAC name is N-[6-(3-hydroxy-1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-4-methyl-7-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[6-(3-hydroxy-1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-4-methyl-7-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID146178210
Molecular FormulaC31H33F3N6O4
Molecular Weight610.64 g/mol
Exact Mass610.25
IUPAC NameN-[6-(3-hydroxy-1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-4-methyl-7-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1cc2c(Oc3ccc4c(c3)CN(C(=O)Nc3cnc(OC5CCN(C)CC5O)c(C(F)(F)F)c3)CC4C)ccnc2[nH]1
InChIInChI=1S/C31H33F3N6O4/c1-17-14-40(15-19-11-21(4-5-22(17)19)43-26-6-8-35-28-23(26)10-18(2)37-28)30(42)38-20-12-24(31(32,33)34)29(36-13-20)44-27-7-9-39(3)16-25(27)41/h4-6,8,10-13,17,25,27,41H,7,9,14-16H2,1-3H3,(H,35,37)(H,38,42)
InChIKeyRPRXHOGEIPORPY-UHFFFAOYSA-N
XLogP5.67
TPSA115.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.64
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[6-(3-hydroxy-1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-4-methyl-7-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide 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-[6-(3-hydroxy-1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-4-methyl-7-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[6-(3-hydroxy-1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-4-methyl-7-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 146178210) is N-[6-(3-hydroxy-1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-4-methyl-7-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[6-(3-hydroxy-1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-4-methyl-7-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[6-(3-hydroxy-1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-4-methyl-7-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1cc2c(Oc3ccc4c(c3)CN(C(=O)Nc3cnc(OC5CCN(C)CC5O)c(C(F)(F)F)c3)CC4C)ccnc2[nH]1.
What is the InChIKey of N-[6-(3-hydroxy-1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-4-methyl-7-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is RPRXHOGEIPORPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O4/c1-17-14-40(15-19-11-21(4-5-22(17)19)43-26-6-8-35-28-23(26)10-18(2)37-28)30(42)38-20-12-24(31(32,33)34)29(36-13-20)44-27-7-9-39(3)16-25(27)41/h4-6,8,10-13,17,25,27,41H,7,9,14-16H2,1-3H3,(H,35,37)(H,38,42).
What are the key properties of N-[6-(3-hydroxy-1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-4-methyl-7-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[6-(3-hydroxy-1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-4-methyl-7-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 610.64 g/mol, XLogP of 5.67, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-hydroxy-1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-4-methyl-7-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 146178210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).