6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[4-[2-[[3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-3-methylbutyl]pyridine-3-carboxamide

C44H50F2N6O4 — CID 135294009

IUPAC6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[4-[2-[[3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-3-methylbutyl]pyridine-3-carboxamide
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCCC(C)CC2CC2NC(=O)c2cc(F)c(C)c(-c3ccc(C(=O)NCC(C)(C)C)cn3)c2)cn1
InChIInChI=1S/C44H50F2N6O4/c1-24(13-14-47-40(53)27-7-11-37(48-21-27)33-16-30(18-35(45)25(33)2)42(55)51-32-9-10-32)15-29-20-39(29)52-43(56)31-17-34(26(3)36(46)19-31)38-12-8-28(22-49-38)41(54)50-23-44(4,5)6/h7-8,11-12,16-19,21-22,24,29,32,39H,9-10,13-15,20,23H2,1-6H3,(H,47,53)(H,50,54)(H,51,55)(H,52,56)
InChIKeyNVXNNHRJJFXMEE-UHFFFAOYSA-N
MW764.92 g/mol
LogP7.34
Rot. Bonds14

About 6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[4-[2-[[3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-3-methylbutyl]pyridine-3-carboxamide

6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[4-[2-[[3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 135294009) has the molecular formula C44H50F2N6O4 and a molecular weight of 764.92 g/mol. Its IUPAC name is 6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[4-[2-[[3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[4-[2-[[3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-3-methylbutyl]pyridine-3-carboxamide
PubChem CID135294009
Molecular FormulaC44H50F2N6O4
Molecular Weight764.92 g/mol
Exact Mass764.39
IUPAC Name6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[4-[2-[[3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-3-methylbutyl]pyridine-3-carboxamide
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCCC(C)CC2CC2NC(=O)c2cc(F)c(C)c(-c3ccc(C(=O)NCC(C)(C)C)cn3)c2)cn1
InChIInChI=1S/C44H50F2N6O4/c1-24(13-14-47-40(53)27-7-11-37(48-21-27)33-16-30(18-35(45)25(33)2)42(55)51-32-9-10-32)15-29-20-39(29)52-43(56)31-17-34(26(3)36(46)19-31)38-12-8-28(22-49-38)41(54)50-23-44(4,5)6/h7-8,11-12,16-19,21-22,24,29,32,39H,9-10,13-15,20,23H2,1-6H3,(H,47,53)(H,50,54)(H,51,55)(H,52,56)
InChIKeyNVXNNHRJJFXMEE-UHFFFAOYSA-N
XLogP7.34
TPSA142.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.92
LogP ≤ 57.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[4-[2-[[3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-3-methylbutyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[4-[2-[[3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-3-methylbutyl]pyridine-3-carboxamide?
The IUPAC name of 6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[4-[2-[[3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-3-methylbutyl]pyridine-3-carboxamide (CID 135294009) is 6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[4-[2-[[3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-3-methylbutyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[4-[2-[[3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-3-methylbutyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[4-[2-[[3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-3-methylbutyl]pyridine-3-carboxamide is Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCCC(C)CC2CC2NC(=O)c2cc(F)c(C)c(-c3ccc(C(=O)NCC(C)(C)C)cn3)c2)cn1.
What is the InChIKey of 6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[4-[2-[[3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is NVXNNHRJJFXMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50F2N6O4/c1-24(13-14-47-40(53)27-7-11-37(48-21-27)33-16-30(18-35(45)25(33)2)42(55)51-32-9-10-32)15-29-20-39(29)52-43(56)31-17-34(26(3)36(46)19-31)38-12-8-28(22-49-38)41(54)50-23-44(4,5)6/h7-8,11-12,16-19,21-22,24,29,32,39H,9-10,13-15,20,23H2,1-6H3,(H,47,53)(H,50,54)(H,51,55)(H,52,56).
What are the key properties of 6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[4-[2-[[3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-3-methylbutyl]pyridine-3-carboxamide?
6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[4-[2-[[3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 764.92 g/mol, XLogP of 7.34, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[4-[2-[[3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 135294009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).