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

C27H29F4N7O3 — CID 164607823

IUPACN-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESCN(C)C1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C1
InChIInChI=1S/C27H29F4N7O3/c1-36(2)17-3-4-38(15-17)23-11-21(28)18(16-12-33-26(34-13-16)37-5-7-41-8-6-37)9-22(23)35-25(40)19-14-32-24(39)10-20(19)27(29,30)31/h9-14,17,19H,3-8,15H2,1-2H3,(H,35,40)
InChIKeyHRMFNROFLGULFX-UHFFFAOYSA-N
MW575.57 g/mol
LogP2.91
Rot. Bonds6

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

N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164607823) has the molecular formula C27H29F4N7O3 and a molecular weight of 575.57 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164607823
Molecular FormulaC27H29F4N7O3
Molecular Weight575.57 g/mol
Exact Mass575.23
IUPAC NameN-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESCN(C)C1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C1
InChIInChI=1S/C27H29F4N7O3/c1-36(2)17-3-4-38(15-17)23-11-21(28)18(16-12-33-26(34-13-16)37-5-7-41-8-6-37)9-22(23)35-25(40)19-14-32-24(39)10-20(19)27(29,30)31/h9-14,17,19H,3-8,15H2,1-2H3,(H,35,40)
InChIKeyHRMFNROFLGULFX-UHFFFAOYSA-N
XLogP2.91
TPSA103.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.57
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The IUPAC name of N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164607823) is N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The canonical SMILES for N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is CN(C)C1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C1.
What is the InChIKey of N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is HRMFNROFLGULFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N7O3/c1-36(2)17-3-4-38(15-17)23-11-21(28)18(16-12-33-26(34-13-16)37-5-7-41-8-6-37)9-22(23)35-25(40)19-14-32-24(39)10-20(19)27(29,30)31/h9-14,17,19H,3-8,15H2,1-2H3,(H,35,40).
What are the key properties of N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 575.57 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164607823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).