N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-4-(trifluoromethyl)phenyl]-2-(quinolin-6-ylmethylamino)pyridine-3-carboxamide

C29H28F3N5O2 — CID 59996981

IUPACN-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-4-(trifluoromethyl)phenyl]-2-(quinolin-6-ylmethylamino)pyridine-3-carboxamide
SMILESCN1CCC[C@@H]1COc1cc(NC(=O)c2cccnc2NCc2ccc3ncccc3c2)ccc1C(F)(F)F
InChIInChI=1S/C29H28F3N5O2/c1-37-14-4-6-22(37)18-39-26-16-21(9-10-24(26)29(30,31)32)36-28(38)23-7-3-13-34-27(23)35-17-19-8-11-25-20(15-19)5-2-12-33-25/h2-3,5,7-13,15-16,22H,4,6,14,17-18H2,1H3,(H,34,35)(H,36,38)/t22-/m1/s1
InChIKeyNRFYEPXWEDBKFV-JOCHJYFZSA-N
MW535.57 g/mol
LogP5.99
Rot. Bonds8

About N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-4-(trifluoromethyl)phenyl]-2-(quinolin-6-ylmethylamino)pyridine-3-carboxamide

N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-4-(trifluoromethyl)phenyl]-2-(quinolin-6-ylmethylamino)pyridine-3-carboxamide (PubChem CID 59996981) has the molecular formula C29H28F3N5O2 and a molecular weight of 535.57 g/mol. Its IUPAC name is N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-4-(trifluoromethyl)phenyl]-2-(quinolin-6-ylmethylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-4-(trifluoromethyl)phenyl]-2-(quinolin-6-ylmethylamino)pyridine-3-carboxamide
PubChem CID59996981
Molecular FormulaC29H28F3N5O2
Molecular Weight535.57 g/mol
Exact Mass535.22
IUPAC NameN-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-4-(trifluoromethyl)phenyl]-2-(quinolin-6-ylmethylamino)pyridine-3-carboxamide
SMILESCN1CCC[C@@H]1COc1cc(NC(=O)c2cccnc2NCc2ccc3ncccc3c2)ccc1C(F)(F)F
InChIInChI=1S/C29H28F3N5O2/c1-37-14-4-6-22(37)18-39-26-16-21(9-10-24(26)29(30,31)32)36-28(38)23-7-3-13-34-27(23)35-17-19-8-11-25-20(15-19)5-2-12-33-25/h2-3,5,7-13,15-16,22H,4,6,14,17-18H2,1H3,(H,34,35)(H,36,38)/t22-/m1/s1
InChIKeyNRFYEPXWEDBKFV-JOCHJYFZSA-N
XLogP5.99
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 44440302
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CID 71622201
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CID 129247462
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CID 129276274
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CID 44526133
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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-4-(trifluoromethyl)phenyl]-2-(quinolin-6-ylmethylamino)pyridine-3-carboxamide?
The IUPAC name of N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-4-(trifluoromethyl)phenyl]-2-(quinolin-6-ylmethylamino)pyridine-3-carboxamide (CID 59996981) is N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-4-(trifluoromethyl)phenyl]-2-(quinolin-6-ylmethylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-4-(trifluoromethyl)phenyl]-2-(quinolin-6-ylmethylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-4-(trifluoromethyl)phenyl]-2-(quinolin-6-ylmethylamino)pyridine-3-carboxamide is CN1CCC[C@@H]1COc1cc(NC(=O)c2cccnc2NCc2ccc3ncccc3c2)ccc1C(F)(F)F.
What is the InChIKey of N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-4-(trifluoromethyl)phenyl]-2-(quinolin-6-ylmethylamino)pyridine-3-carboxamide?
The InChIKey is NRFYEPXWEDBKFV-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H28F3N5O2/c1-37-14-4-6-22(37)18-39-26-16-21(9-10-24(26)29(30,31)32)36-28(38)23-7-3-13-34-27(23)35-17-19-8-11-25-20(15-19)5-2-12-33-25/h2-3,5,7-13,15-16,22H,4,6,14,17-18H2,1H3,(H,34,35)(H,36,38)/t22-/m1/s1.
What are the key properties of N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-4-(trifluoromethyl)phenyl]-2-(quinolin-6-ylmethylamino)pyridine-3-carboxamide?
N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-4-(trifluoromethyl)phenyl]-2-(quinolin-6-ylmethylamino)pyridine-3-carboxamide has a molecular weight of 535.57 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-4-(trifluoromethyl)phenyl]-2-(quinolin-6-ylmethylamino)pyridine-3-carboxamide is sourced from PubChem (CID 59996981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).