N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C28H30F4N6O3 — CID 137376823

IUPACN-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCN(C)[C@@H]1CCN(c2cc(F)c(-c3ccc(N4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C1
InChIInChI=1S/C28H30F4N6O3/c1-36(2)18-5-6-38(16-18)24-13-22(29)19(17-3-4-25(33-14-17)37-7-9-41-10-8-37)11-23(24)35-27(40)20-15-34-26(39)12-21(20)28(30,31)32/h3-4,11-15,18H,5-10,16H2,1-2H3,(H,34,39)(H,35,40)/t18-/m1/s1
InChIKeyOEYRTMLSTIVAKG-GOSISDBHSA-N
MW574.58 g/mol
LogP3.82
Rot. Bonds6

About N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 137376823) has the molecular formula C28H30F4N6O3 and a molecular weight of 574.58 g/mol. Its IUPAC name is N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID137376823
Molecular FormulaC28H30F4N6O3
Molecular Weight574.58 g/mol
Exact Mass574.23
IUPAC NameN-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCN(C)[C@@H]1CCN(c2cc(F)c(-c3ccc(N4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C1
InChIInChI=1S/C28H30F4N6O3/c1-36(2)18-5-6-38(16-18)24-13-22(29)19(17-3-4-25(33-14-17)37-7-9-41-10-8-37)11-23(24)35-27(40)20-15-34-26(39)12-21(20)28(30,31)32/h3-4,11-15,18H,5-10,16H2,1-2H3,(H,34,39)(H,35,40)/t18-/m1/s1
InChIKeyOEYRTMLSTIVAKG-GOSISDBHSA-N
XLogP3.82
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.58
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 137376823) is N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is CN(C)[C@@H]1CCN(c2cc(F)c(-c3ccc(N4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C1.
What is the InChIKey of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is OEYRTMLSTIVAKG-GOSISDBHSA-N. The full InChI is InChI=1S/C28H30F4N6O3/c1-36(2)18-5-6-38(16-18)24-13-22(29)19(17-3-4-25(33-14-17)37-7-9-41-10-8-37)11-23(24)35-27(40)20-15-34-26(39)12-21(20)28(30,31)32/h3-4,11-15,18H,5-10,16H2,1-2H3,(H,34,39)(H,35,40)/t18-/m1/s1.
What are the key properties of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 574.58 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 137376823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).