3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide

C30H32F4N4O5 — CID 163362816

IUPAC3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide
SMILESCCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(=O)NCCN3CC[C@@H](OC)C3)cc(C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C30H32F4N4O5/c1-3-43-26-15-27(39)36-16-24(26)18-4-5-19(25(31)12-18)13-28(40)37-22-11-20(10-21(14-22)30(32,33)34)29(41)35-7-9-38-8-6-23(17-38)42-2/h4-5,10-12,14-16,23H,3,6-9,13,17H2,1-2H3,(H,35,41)(H,36,39)(H,37,40)/t23-/m1/s1
InChIKeyMVDLFIVKRCJPQG-HSZRJFAPSA-N
MW604.60 g/mol
LogP4.23
Rot. Bonds11

About 3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide

3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 163362816) has the molecular formula C30H32F4N4O5 and a molecular weight of 604.60 g/mol. Its IUPAC name is 3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide
PubChem CID163362816
Molecular FormulaC30H32F4N4O5
Molecular Weight604.60 g/mol
Exact Mass604.23
IUPAC Name3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide
SMILESCCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(=O)NCCN3CC[C@@H](OC)C3)cc(C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C30H32F4N4O5/c1-3-43-26-15-27(39)36-16-24(26)18-4-5-19(25(31)12-18)13-28(40)37-22-11-20(10-21(14-22)30(32,33)34)29(41)35-7-9-38-8-6-23(17-38)42-2/h4-5,10-12,14-16,23H,3,6-9,13,17H2,1-2H3,(H,35,41)(H,36,39)(H,37,40)/t23-/m1/s1
InChIKeyMVDLFIVKRCJPQG-HSZRJFAPSA-N
XLogP4.23
TPSA112.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.60
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide (CID 163362816) is 3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide is CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(=O)NCCN3CC[C@@H](OC)C3)cc(C(F)(F)F)c2)c(F)c1.
What is the InChIKey of 3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is MVDLFIVKRCJPQG-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H32F4N4O5/c1-3-43-26-15-27(39)36-16-24(26)18-4-5-19(25(31)12-18)13-28(40)37-22-11-20(10-21(14-22)30(32,33)34)29(41)35-7-9-38-8-6-23(17-38)42-2/h4-5,10-12,14-16,23H,3,6-9,13,17H2,1-2H3,(H,35,41)(H,36,39)(H,37,40)/t23-/m1/s1.
What are the key properties of 3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide?
3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 604.60 g/mol, XLogP of 4.23, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 163362816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).