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

C31H33F3N6O4 — CID 146177975

IUPAC(1S)-N-[6-(3-hydroxy-1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-1-methyl-7-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1cc2c(Oc3ccc4c(c3)[C@H](C)N(C(=O)Nc3cnc(OC5CCN(C)CC5O)c(C(F)(F)F)c3)CC4)ccnc2[nH]1
InChIInChI=1S/C31H33F3N6O4/c1-17-12-23-26(6-9-35-28(23)37-17)43-21-5-4-19-7-11-40(18(2)22(19)14-21)30(42)38-20-13-24(31(32,33)34)29(36-15-20)44-27-8-10-39(3)16-25(27)41/h4-6,9,12-15,18,25,27,41H,7-8,10-11,16H2,1-3H3,(H,35,37)(H,38,42)/t18-,25?,27?/m0/s1
InChIKeyPGDRQWAGCNGTSQ-MSRYYJCKSA-N
MW610.64 g/mol
LogP5.67
Rot. Bonds5

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

(1S)-N-[6-(3-hydroxy-1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-1-methyl-7-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 146177975) has the molecular formula C31H33F3N6O4 and a molecular weight of 610.64 g/mol. Its IUPAC name is (1S)-N-[6-(3-hydroxy-1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-1-methyl-7-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1S)-N-[6-(3-hydroxy-1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-1-methyl-7-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID146177975
Molecular FormulaC31H33F3N6O4
Molecular Weight610.64 g/mol
Exact Mass610.25
IUPAC Name(1S)-N-[6-(3-hydroxy-1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-1-methyl-7-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1cc2c(Oc3ccc4c(c3)[C@H](C)N(C(=O)Nc3cnc(OC5CCN(C)CC5O)c(C(F)(F)F)c3)CC4)ccnc2[nH]1
InChIInChI=1S/C31H33F3N6O4/c1-17-12-23-26(6-9-35-28(23)37-17)43-21-5-4-19-7-11-40(18(2)22(19)14-21)30(42)38-20-13-24(31(32,33)34)29(36-15-20)44-27-8-10-39(3)16-25(27)41/h4-6,9,12-15,18,25,27,41H,7-8,10-11,16H2,1-3H3,(H,35,37)(H,38,42)/t18-,25?,27?/m0/s1
InChIKeyPGDRQWAGCNGTSQ-MSRYYJCKSA-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 (1S)-N-[6-(3-hydroxy-1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-1-methyl-7-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[6-(3-hydroxy-1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-1-methyl-7-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1S)-N-[6-(3-hydroxy-1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-1-methyl-7-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 146177975) is (1S)-N-[6-(3-hydroxy-1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-1-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 (1S)-N-[6-(3-hydroxy-1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-1-methyl-7-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1S)-N-[6-(3-hydroxy-1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-1-methyl-7-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1cc2c(Oc3ccc4c(c3)[C@H](C)N(C(=O)Nc3cnc(OC5CCN(C)CC5O)c(C(F)(F)F)c3)CC4)ccnc2[nH]1.
What is the InChIKey of (1S)-N-[6-(3-hydroxy-1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-1-methyl-7-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is PGDRQWAGCNGTSQ-MSRYYJCKSA-N. The full InChI is InChI=1S/C31H33F3N6O4/c1-17-12-23-26(6-9-35-28(23)37-17)43-21-5-4-19-7-11-40(18(2)22(19)14-21)30(42)38-20-13-24(31(32,33)34)29(36-15-20)44-27-8-10-39(3)16-25(27)41/h4-6,9,12-15,18,25,27,41H,7-8,10-11,16H2,1-3H3,(H,35,37)(H,38,42)/t18-,25?,27?/m0/s1.
What are the key properties of (1S)-N-[6-(3-hydroxy-1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-1-methyl-7-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1S)-N-[6-(3-hydroxy-1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-1-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 (1S)-N-[6-(3-hydroxy-1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-1-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 146177975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).