2-(isoquinolin-5-ylamino)-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C28H26F3N5O2 — CID 11533731

IUPAC2-(isoquinolin-5-ylamino)-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCN1CCC[C@H]1COc1cc(NC(=O)c2cccnc2Nc2cccc3cnccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C28H26F3N5O2/c1-36-12-4-6-21(36)17-38-22-14-19(28(29,30)31)13-20(15-22)34-27(37)24-7-3-10-33-26(24)35-25-8-2-5-18-16-32-11-9-23(18)25/h2-3,5,7-11,13-16,21H,4,6,12,17H2,1H3,(H,33,35)(H,34,37)/t21-/m0/s1
InChIKeyWZQDTOPMGSZUBV-NRFANRHFSA-N
MW521.54 g/mol
LogP6.12
Rot. Bonds7

About 2-(isoquinolin-5-ylamino)-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide

2-(isoquinolin-5-ylamino)-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 11533731) has the molecular formula C28H26F3N5O2 and a molecular weight of 521.54 g/mol. Its IUPAC name is 2-(isoquinolin-5-ylamino)-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(isoquinolin-5-ylamino)-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID11533731
Molecular FormulaC28H26F3N5O2
Molecular Weight521.54 g/mol
Exact Mass521.20
IUPAC Name2-(isoquinolin-5-ylamino)-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCN1CCC[C@H]1COc1cc(NC(=O)c2cccnc2Nc2cccc3cnccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C28H26F3N5O2/c1-36-12-4-6-21(36)17-38-22-14-19(28(29,30)31)13-20(15-22)34-27(37)24-7-3-10-33-26(24)35-25-8-2-5-18-16-32-11-9-23(18)25/h2-3,5,7-11,13-16,21H,4,6,12,17H2,1H3,(H,33,35)(H,34,37)/t21-/m0/s1
InChIKeyWZQDTOPMGSZUBV-NRFANRHFSA-N
XLogP6.12
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(isoquinolin-5-ylamino)-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-(isoquinolin-5-ylamino)-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 11533731) is 2-(isoquinolin-5-ylamino)-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(isoquinolin-5-ylamino)-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(isoquinolin-5-ylamino)-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CN1CCC[C@H]1COc1cc(NC(=O)c2cccnc2Nc2cccc3cnccc23)cc(C(F)(F)F)c1.
What is the InChIKey of 2-(isoquinolin-5-ylamino)-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is WZQDTOPMGSZUBV-NRFANRHFSA-N. The full InChI is InChI=1S/C28H26F3N5O2/c1-36-12-4-6-21(36)17-38-22-14-19(28(29,30)31)13-20(15-22)34-27(37)24-7-3-10-33-26(24)35-25-8-2-5-18-16-32-11-9-23(18)25/h2-3,5,7-11,13-16,21H,4,6,12,17H2,1H3,(H,33,35)(H,34,37)/t21-/m0/s1.
What are the key properties of 2-(isoquinolin-5-ylamino)-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
2-(isoquinolin-5-ylamino)-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 521.54 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isoquinolin-5-ylamino)-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 11533731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).