N-[(2S)-2-hydroxypropyl]-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide

C27H34F3N5O4 — CID 162764788

IUPACN-[(2S)-2-hydroxypropyl]-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C(=O)NC[C@H](C)O)nc(N2CCOCC2)c1
InChIInChI=1S/C27H34F3N5O4/c1-17-3-4-21(32-26(38)35-6-5-19(16-35)14-27(28,29)30)13-22(17)20-11-23(25(37)31-15-18(2)36)33-24(12-20)34-7-9-39-10-8-34/h3-4,11-13,18-19,36H,5-10,14-16H2,1-2H3,(H,31,37)(H,32,38)/t18-,19-/m0/s1
InChIKeySWJAIFOFOZSQCZ-OALUTQOASA-N
MW549.59 g/mol
LogP3.81
Rot. Bonds7

About N-[(2S)-2-hydroxypropyl]-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide

N-[(2S)-2-hydroxypropyl]-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide (PubChem CID 162764788) has the molecular formula C27H34F3N5O4 and a molecular weight of 549.59 g/mol. Its IUPAC name is N-[(2S)-2-hydroxypropyl]-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxypropyl]-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide
PubChem CID162764788
Molecular FormulaC27H34F3N5O4
Molecular Weight549.59 g/mol
Exact Mass549.26
IUPAC NameN-[(2S)-2-hydroxypropyl]-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C(=O)NC[C@H](C)O)nc(N2CCOCC2)c1
InChIInChI=1S/C27H34F3N5O4/c1-17-3-4-21(32-26(38)35-6-5-19(16-35)14-27(28,29)30)13-22(17)20-11-23(25(37)31-15-18(2)36)33-24(12-20)34-7-9-39-10-8-34/h3-4,11-13,18-19,36H,5-10,14-16H2,1-2H3,(H,31,37)(H,32,38)/t18-,19-/m0/s1
InChIKeySWJAIFOFOZSQCZ-OALUTQOASA-N
XLogP3.81
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-2-hydroxypropyl]-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxypropyl]-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide?
The IUPAC name of N-[(2S)-2-hydroxypropyl]-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide (CID 162764788) is N-[(2S)-2-hydroxypropyl]-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-2-hydroxypropyl]-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-2-hydroxypropyl]-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide is Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C(=O)NC[C@H](C)O)nc(N2CCOCC2)c1.
What is the InChIKey of N-[(2S)-2-hydroxypropyl]-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide?
The InChIKey is SWJAIFOFOZSQCZ-OALUTQOASA-N. The full InChI is InChI=1S/C27H34F3N5O4/c1-17-3-4-21(32-26(38)35-6-5-19(16-35)14-27(28,29)30)13-22(17)20-11-23(25(37)31-15-18(2)36)33-24(12-20)34-7-9-39-10-8-34/h3-4,11-13,18-19,36H,5-10,14-16H2,1-2H3,(H,31,37)(H,32,38)/t18-,19-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxypropyl]-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide?
N-[(2S)-2-hydroxypropyl]-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide has a molecular weight of 549.59 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxypropyl]-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide is sourced from PubChem (CID 162764788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).