N-methyl-3-[4-[4-[5-(methylcarbamoyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine-5-carboxamide

C43H48F6N10O4 — CID 137456597

IUPACN-methyl-3-[4-[4-[5-(methylcarbamoyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine-5-carboxamide
SMILESCNC(=O)C1Cc2c(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)nn(-c3ccc(C4CCN(C(=O)c5n[nH]c6c5CN(C(=O)NC)CCC6)CC4)c(C(F)(F)F)c3)c2CN1
InChIInChI=1S/C43H48F6N10O4/c1-50-38(60)34-21-29-35(22-52-34)59(55-37(29)40(62)57-18-11-24(12-19-57)27-6-3-4-7-31(27)42(44,45)46)26-9-10-28(32(20-26)43(47,48)49)25-13-16-56(17-14-25)39(61)36-30-23-58(41(63)51-2)15-5-8-33(30)53-54-36/h3-4,6-7,9-10,20,24-25,34,52H,5,8,11-19,21-23H2,1-2H3,(H,50,60)(H,51,63)(H,53,54)
InChIKeyGMLVXKISCKNHIS-UHFFFAOYSA-N
MW882.91 g/mol
LogP5.52
Rot. Bonds6

About N-methyl-3-[4-[4-[5-(methylcarbamoyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine-5-carboxamide

N-methyl-3-[4-[4-[5-(methylcarbamoyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine-5-carboxamide (PubChem CID 137456597) has the molecular formula C43H48F6N10O4 and a molecular weight of 882.91 g/mol. Its IUPAC name is N-methyl-3-[4-[4-[5-(methylcarbamoyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine-5-carboxamide.

Molecular Properties

Compound NameN-methyl-3-[4-[4-[5-(methylcarbamoyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine-5-carboxamide
PubChem CID137456597
Molecular FormulaC43H48F6N10O4
Molecular Weight882.91 g/mol
Exact Mass882.38
IUPAC NameN-methyl-3-[4-[4-[5-(methylcarbamoyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine-5-carboxamide
SMILESCNC(=O)C1Cc2c(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)nn(-c3ccc(C4CCN(C(=O)c5n[nH]c6c5CN(C(=O)NC)CCC6)CC4)c(C(F)(F)F)c3)c2CN1
InChIInChI=1S/C43H48F6N10O4/c1-50-38(60)34-21-29-35(22-52-34)59(55-37(29)40(62)57-18-11-24(12-19-57)27-6-3-4-7-31(27)42(44,45)46)26-9-10-28(32(20-26)43(47,48)49)25-13-16-56(17-14-25)39(61)36-30-23-58(41(63)51-2)15-5-8-33(30)53-54-36/h3-4,6-7,9-10,20,24-25,34,52H,5,8,11-19,21-23H2,1-2H3,(H,50,60)(H,51,63)(H,53,54)
InChIKeyGMLVXKISCKNHIS-UHFFFAOYSA-N
XLogP5.52
TPSA160.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.91
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-methyl-3-[4-[4-[5-(methylcarbamoyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-[4-[5-(methylcarbamoyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine-5-carboxamide?
The IUPAC name of N-methyl-3-[4-[4-[5-(methylcarbamoyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine-5-carboxamide (CID 137456597) is N-methyl-3-[4-[4-[5-(methylcarbamoyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine-5-carboxamide.
What is the SMILES notation for N-methyl-3-[4-[4-[5-(methylcarbamoyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine-5-carboxamide?
The canonical SMILES for N-methyl-3-[4-[4-[5-(methylcarbamoyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine-5-carboxamide is CNC(=O)C1Cc2c(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)nn(-c3ccc(C4CCN(C(=O)c5n[nH]c6c5CN(C(=O)NC)CCC6)CC4)c(C(F)(F)F)c3)c2CN1.
What is the InChIKey of N-methyl-3-[4-[4-[5-(methylcarbamoyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine-5-carboxamide?
The InChIKey is GMLVXKISCKNHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48F6N10O4/c1-50-38(60)34-21-29-35(22-52-34)59(55-37(29)40(62)57-18-11-24(12-19-57)27-6-3-4-7-31(27)42(44,45)46)26-9-10-28(32(20-26)43(47,48)49)25-13-16-56(17-14-25)39(61)36-30-23-58(41(63)51-2)15-5-8-33(30)53-54-36/h3-4,6-7,9-10,20,24-25,34,52H,5,8,11-19,21-23H2,1-2H3,(H,50,60)(H,51,63)(H,53,54).
What are the key properties of N-methyl-3-[4-[4-[5-(methylcarbamoyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine-5-carboxamide?
N-methyl-3-[4-[4-[5-(methylcarbamoyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine-5-carboxamide has a molecular weight of 882.91 g/mol, XLogP of 5.52, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-[4-[5-(methylcarbamoyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine-5-carboxamide is sourced from PubChem (CID 137456597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).