N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(3-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide

C30H30ClF3N4O5 — CID 145361358

IUPACN-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(3-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide
SMILESCOc1cccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1
InChIInChI=1S/C30H30ClF3N4O5/c1-17(2)24(26(39)30(32,33)34)37-29(42)25(19-9-7-11-21(16-19)43-3)38-28(41)23(15-18-8-6-10-20(31)14-18)36-27(40)22-12-4-5-13-35-22/h4-14,16-17,23-25H,15H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)/t23-,24-,25-/m0/s1
InChIKeyDBFVCOKJNZWOFZ-SDHOMARFSA-N
MW619.04 g/mol
LogP4.21
Rot. Bonds12

About N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(3-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide

N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(3-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide (PubChem CID 145361358) has the molecular formula C30H30ClF3N4O5 and a molecular weight of 619.04 g/mol. Its IUPAC name is N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(3-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(3-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide
PubChem CID145361358
Molecular FormulaC30H30ClF3N4O5
Molecular Weight619.04 g/mol
Exact Mass618.19
IUPAC NameN-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(3-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide
SMILESCOc1cccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1
InChIInChI=1S/C30H30ClF3N4O5/c1-17(2)24(26(39)30(32,33)34)37-29(42)25(19-9-7-11-21(16-19)43-3)38-28(41)23(15-18-8-6-10-20(31)14-18)36-27(40)22-12-4-5-13-35-22/h4-14,16-17,23-25H,15H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)/t23-,24-,25-/m0/s1
InChIKeyDBFVCOKJNZWOFZ-SDHOMARFSA-N
XLogP4.21
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.04
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(3-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(3-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(3-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide (CID 145361358) is N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(3-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(3-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(3-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide is COc1cccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1.
What is the InChIKey of N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(3-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide?
The InChIKey is DBFVCOKJNZWOFZ-SDHOMARFSA-N. The full InChI is InChI=1S/C30H30ClF3N4O5/c1-17(2)24(26(39)30(32,33)34)37-29(42)25(19-9-7-11-21(16-19)43-3)38-28(41)23(15-18-8-6-10-20(31)14-18)36-27(40)22-12-4-5-13-35-22/h4-14,16-17,23-25H,15H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)/t23-,24-,25-/m0/s1.
What are the key properties of N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(3-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide?
N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(3-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide has a molecular weight of 619.04 g/mol, XLogP of 4.21, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(3-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 145361358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).