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

C30H35F4N7O3 — CID 137377000

IUPACN-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCN(CC)[C@@H]1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C1
InChIInChI=1S/C30H35F4N7O3/c1-4-39(5-2)20-6-7-41(17-20)26-14-24(31)21(19-15-35-29(36-16-19)40-8-10-44-11-9-40)12-25(26)37-28(43)22-18-38(3)27(42)13-23(22)30(32,33)34/h12-16,18,20H,4-11,17H2,1-3H3,(H,37,43)/t20-/m1/s1
InChIKeyCTAZSSJAKLEXTN-HXUWFJFHSA-N
MW617.65 g/mol
LogP4.01
Rot. Bonds8

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

N-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 137377000) has the molecular formula C30H35F4N7O3 and a molecular weight of 617.65 g/mol. Its IUPAC name is N-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID137377000
Molecular FormulaC30H35F4N7O3
Molecular Weight617.65 g/mol
Exact Mass617.27
IUPAC NameN-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCN(CC)[C@@H]1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C1
InChIInChI=1S/C30H35F4N7O3/c1-4-39(5-2)20-6-7-41(17-20)26-14-24(31)21(19-15-35-29(36-16-19)40-8-10-44-11-9-40)12-25(26)37-28(43)22-18-38(3)27(42)13-23(22)30(32,33)34/h12-16,18,20H,4-11,17H2,1-3H3,(H,37,43)/t20-/m1/s1
InChIKeyCTAZSSJAKLEXTN-HXUWFJFHSA-N
XLogP4.01
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.65
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (CID 137377000) is N-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is CCN(CC)[C@@H]1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C1.
What is the InChIKey of N-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is CTAZSSJAKLEXTN-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H35F4N7O3/c1-4-39(5-2)20-6-7-41(17-20)26-14-24(31)21(19-15-35-29(36-16-19)40-8-10-44-11-9-40)12-25(26)37-28(43)22-18-38(3)27(42)13-23(22)30(32,33)34/h12-16,18,20H,4-11,17H2,1-3H3,(H,37,43)/t20-/m1/s1.
What are the key properties of N-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
N-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 617.65 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 137377000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).