N-[[(2S)-azetidin-2-yl]methyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide

C32H38F3N7O4 — CID 146361232

IUPACN-[[(2S)-azetidin-2-yl]methyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide
SMILESCCOc1ccc(C(=O)N2CCN(c3ccc(-c4cccnc4OCC)nc3C(=O)NC[C@@H]3CCN3)[C@H](CC)C2)c(C(F)(F)F)n1
InChIInChI=1S/C32H38F3N7O4/c1-4-21-19-41(31(44)23-9-12-26(45-5-2)40-28(23)32(33,34)35)16-17-42(21)25-11-10-24(22-8-7-14-37-30(22)46-6-3)39-27(25)29(43)38-18-20-13-15-36-20/h7-12,14,20-21,36H,4-6,13,15-19H2,1-3H3,(H,38,43)/t20-,21+/m0/s1
InChIKeySRRFKJURHXXGAG-LEWJYISDSA-N
MW641.70 g/mol
LogP4.19
Rot. Bonds11

About N-[[(2S)-azetidin-2-yl]methyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide

N-[[(2S)-azetidin-2-yl]methyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide (PubChem CID 146361232) has the molecular formula C32H38F3N7O4 and a molecular weight of 641.70 g/mol. Its IUPAC name is N-[[(2S)-azetidin-2-yl]methyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-azetidin-2-yl]methyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide
PubChem CID146361232
Molecular FormulaC32H38F3N7O4
Molecular Weight641.70 g/mol
Exact Mass641.29
IUPAC NameN-[[(2S)-azetidin-2-yl]methyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide
SMILESCCOc1ccc(C(=O)N2CCN(c3ccc(-c4cccnc4OCC)nc3C(=O)NC[C@@H]3CCN3)[C@H](CC)C2)c(C(F)(F)F)n1
InChIInChI=1S/C32H38F3N7O4/c1-4-21-19-41(31(44)23-9-12-26(45-5-2)40-28(23)32(33,34)35)16-17-42(21)25-11-10-24(22-8-7-14-37-30(22)46-6-3)39-27(25)29(43)38-18-20-13-15-36-20/h7-12,14,20-21,36H,4-6,13,15-19H2,1-3H3,(H,38,43)/t20-,21+/m0/s1
InChIKeySRRFKJURHXXGAG-LEWJYISDSA-N
XLogP4.19
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.70
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-azetidin-2-yl]methyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide?
The IUPAC name of N-[[(2S)-azetidin-2-yl]methyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide (CID 146361232) is N-[[(2S)-azetidin-2-yl]methyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[[(2S)-azetidin-2-yl]methyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[[(2S)-azetidin-2-yl]methyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide is CCOc1ccc(C(=O)N2CCN(c3ccc(-c4cccnc4OCC)nc3C(=O)NC[C@@H]3CCN3)[C@H](CC)C2)c(C(F)(F)F)n1.
What is the InChIKey of N-[[(2S)-azetidin-2-yl]methyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide?
The InChIKey is SRRFKJURHXXGAG-LEWJYISDSA-N. The full InChI is InChI=1S/C32H38F3N7O4/c1-4-21-19-41(31(44)23-9-12-26(45-5-2)40-28(23)32(33,34)35)16-17-42(21)25-11-10-24(22-8-7-14-37-30(22)46-6-3)39-27(25)29(43)38-18-20-13-15-36-20/h7-12,14,20-21,36H,4-6,13,15-19H2,1-3H3,(H,38,43)/t20-,21+/m0/s1.
What are the key properties of N-[[(2S)-azetidin-2-yl]methyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide?
N-[[(2S)-azetidin-2-yl]methyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 641.70 g/mol, XLogP of 4.19, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-azetidin-2-yl]methyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146361232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).