2-chloro-N-cyclopropyl-N-methyl-6-[3-[2-[methyl-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]pyridine-3-carboxamide

C31H38ClF3N4O4 — CID 146350227

IUPAC2-chloro-N-cyclopropyl-N-methyl-6-[3-[2-[methyl-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]pyridine-3-carboxamide
SMILESCOc1cccc(C(O)(C(=O)N(C)CCC2CCC23CCN(c2ccc(C(=O)N(C)C4CC4)c(Cl)n2)CC3)C(F)(F)F)c1
InChIInChI=1S/C31H38ClF3N4O4/c1-37(28(41)30(42,31(33,34)35)21-5-4-6-23(19-21)43-3)16-12-20-11-13-29(20)14-17-39(18-15-29)25-10-9-24(26(32)36-25)27(40)38(2)22-7-8-22/h4-6,9-10,19-20,22,42H,7-8,11-18H2,1-3H3
InChIKeyDJKMSLUCEQKDKI-UHFFFAOYSA-N
MW623.12 g/mol
LogP5.27
Rot. Bonds9

About 2-chloro-N-cyclopropyl-N-methyl-6-[3-[2-[methyl-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]pyridine-3-carboxamide

2-chloro-N-cyclopropyl-N-methyl-6-[3-[2-[methyl-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]pyridine-3-carboxamide (PubChem CID 146350227) has the molecular formula C31H38ClF3N4O4 and a molecular weight of 623.12 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-N-methyl-6-[3-[2-[methyl-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-cyclopropyl-N-methyl-6-[3-[2-[methyl-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]pyridine-3-carboxamide
PubChem CID146350227
Molecular FormulaC31H38ClF3N4O4
Molecular Weight623.12 g/mol
Exact Mass622.25
IUPAC Name2-chloro-N-cyclopropyl-N-methyl-6-[3-[2-[methyl-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]pyridine-3-carboxamide
SMILESCOc1cccc(C(O)(C(=O)N(C)CCC2CCC23CCN(c2ccc(C(=O)N(C)C4CC4)c(Cl)n2)CC3)C(F)(F)F)c1
InChIInChI=1S/C31H38ClF3N4O4/c1-37(28(41)30(42,31(33,34)35)21-5-4-6-23(19-21)43-3)16-12-20-11-13-29(20)14-17-39(18-15-29)25-10-9-24(26(32)36-25)27(40)38(2)22-7-8-22/h4-6,9-10,19-20,22,42H,7-8,11-18H2,1-3H3
InChIKeyDJKMSLUCEQKDKI-UHFFFAOYSA-N
XLogP5.27
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.12
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-N-methyl-6-[3-[2-[methyl-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-cyclopropyl-N-methyl-6-[3-[2-[methyl-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]pyridine-3-carboxamide (CID 146350227) is 2-chloro-N-cyclopropyl-N-methyl-6-[3-[2-[methyl-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-cyclopropyl-N-methyl-6-[3-[2-[methyl-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-cyclopropyl-N-methyl-6-[3-[2-[methyl-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]pyridine-3-carboxamide is COc1cccc(C(O)(C(=O)N(C)CCC2CCC23CCN(c2ccc(C(=O)N(C)C4CC4)c(Cl)n2)CC3)C(F)(F)F)c1.
What is the InChIKey of 2-chloro-N-cyclopropyl-N-methyl-6-[3-[2-[methyl-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]pyridine-3-carboxamide?
The InChIKey is DJKMSLUCEQKDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClF3N4O4/c1-37(28(41)30(42,31(33,34)35)21-5-4-6-23(19-21)43-3)16-12-20-11-13-29(20)14-17-39(18-15-29)25-10-9-24(26(32)36-25)27(40)38(2)22-7-8-22/h4-6,9-10,19-20,22,42H,7-8,11-18H2,1-3H3.
What are the key properties of 2-chloro-N-cyclopropyl-N-methyl-6-[3-[2-[methyl-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]pyridine-3-carboxamide?
2-chloro-N-cyclopropyl-N-methyl-6-[3-[2-[methyl-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]pyridine-3-carboxamide has a molecular weight of 623.12 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopropyl-N-methyl-6-[3-[2-[methyl-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]pyridine-3-carboxamide is sourced from PubChem (CID 146350227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).