N-[3-carbamoyl-1-[4-[[2-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]phenyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C38H42F3N9O6 — CID 176705370

IUPACN-[3-carbamoyl-1-[4-[[2-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]phenyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESNC(=O)c1nn(-c2ccc(CN3CCC4(CC3)CN(c3ccc5c(c3)C(O)N(C3CCC(O)NC3O)C5O)C4)cc2)cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C38H42F3N9O6/c39-38(40,41)29-3-1-2-26(43-29)33(53)44-27-18-49(46-31(27)32(42)52)22-6-4-21(5-7-22)17-47-14-12-37(13-15-47)19-48(20-37)23-8-9-24-25(16-23)36(56)50(35(24)55)28-10-11-30(51)45-34(28)54/h1-9,16,18,28,30,34-36,45,51,54-56H,10-15,17,19-20H2,(H2,42,52)(H,44,53)
InChIKeyMEFMUSAYXSGTLM-UHFFFAOYSA-N
MW777.81 g/mol
LogP2.43
Rot. Bonds8

About N-[3-carbamoyl-1-[4-[[2-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]phenyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[3-carbamoyl-1-[4-[[2-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]phenyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 176705370) has the molecular formula C38H42F3N9O6 and a molecular weight of 777.81 g/mol. Its IUPAC name is N-[3-carbamoyl-1-[4-[[2-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]phenyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-carbamoyl-1-[4-[[2-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]phenyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID176705370
Molecular FormulaC38H42F3N9O6
Molecular Weight777.81 g/mol
Exact Mass777.32
IUPAC NameN-[3-carbamoyl-1-[4-[[2-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]phenyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESNC(=O)c1nn(-c2ccc(CN3CCC4(CC3)CN(c3ccc5c(c3)C(O)N(C3CCC(O)NC3O)C5O)C4)cc2)cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C38H42F3N9O6/c39-38(40,41)29-3-1-2-26(43-29)33(53)44-27-18-49(46-31(27)32(42)52)22-6-4-21(5-7-22)17-47-14-12-37(13-15-47)19-48(20-37)23-8-9-24-25(16-23)36(56)50(35(24)55)28-10-11-30(51)45-34(28)54/h1-9,16,18,28,30,34-36,45,51,54-56H,10-15,17,19-20H2,(H2,42,52)(H,44,53)
InChIKeyMEFMUSAYXSGTLM-UHFFFAOYSA-N
XLogP2.43
TPSA205.57 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.81
LogP ≤ 52.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze N-[3-carbamoyl-1-[4-[[2-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]phenyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-carbamoyl-1-[4-[[2-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]phenyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-carbamoyl-1-[4-[[2-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]phenyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 176705370) is N-[3-carbamoyl-1-[4-[[2-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]phenyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-carbamoyl-1-[4-[[2-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]phenyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-carbamoyl-1-[4-[[2-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]phenyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is NC(=O)c1nn(-c2ccc(CN3CCC4(CC3)CN(c3ccc5c(c3)C(O)N(C3CCC(O)NC3O)C5O)C4)cc2)cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[3-carbamoyl-1-[4-[[2-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]phenyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is MEFMUSAYXSGTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F3N9O6/c39-38(40,41)29-3-1-2-26(43-29)33(53)44-27-18-49(46-31(27)32(42)52)22-6-4-21(5-7-22)17-47-14-12-37(13-15-47)19-48(20-37)23-8-9-24-25(16-23)36(56)50(35(24)55)28-10-11-30(51)45-34(28)54/h1-9,16,18,28,30,34-36,45,51,54-56H,10-15,17,19-20H2,(H2,42,52)(H,44,53).
What are the key properties of N-[3-carbamoyl-1-[4-[[2-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]phenyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[3-carbamoyl-1-[4-[[2-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]phenyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 777.81 g/mol, XLogP of 2.43, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-carbamoyl-1-[4-[[2-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]phenyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 176705370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).