(2S)-N-[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide

C32H27F3N6O3 — CID 25157602

IUPAC(2S)-N-[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESCc1cn(-c2cc(NC(=O)c3cccc4cc(Oc5ccnc(NC(=O)[C@@H]6CCCN6)c5)ccc34)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C32H27F3N6O3/c1-19-17-41(18-38-19)23-14-21(32(33,34)35)13-22(15-23)39-30(42)27-5-2-4-20-12-24(7-8-26(20)27)44-25-9-11-37-29(16-25)40-31(43)28-6-3-10-36-28/h2,4-5,7-9,11-18,28,36H,3,6,10H2,1H3,(H,39,42)(H,37,40,43)/t28-/m0/s1
InChIKeyBVQHIPBYHMFKHW-NDEPHWFRSA-N
MW600.60 g/mol
LogP6.48
Rot. Bonds7

About (2S)-N-[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide

(2S)-N-[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 25157602) has the molecular formula C32H27F3N6O3 and a molecular weight of 600.60 g/mol. Its IUPAC name is (2S)-N-[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide
PubChem CID25157602
Molecular FormulaC32H27F3N6O3
Molecular Weight600.60 g/mol
Exact Mass600.21
IUPAC Name(2S)-N-[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESCc1cn(-c2cc(NC(=O)c3cccc4cc(Oc5ccnc(NC(=O)[C@@H]6CCCN6)c5)ccc34)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C32H27F3N6O3/c1-19-17-41(18-38-19)23-14-21(32(33,34)35)13-22(15-23)39-30(42)27-5-2-4-20-12-24(7-8-26(20)27)44-25-9-11-37-29(16-25)40-31(43)28-6-3-10-36-28/h2,4-5,7-9,11-18,28,36H,3,6,10H2,1H3,(H,39,42)(H,37,40,43)/t28-/m0/s1
InChIKeyBVQHIPBYHMFKHW-NDEPHWFRSA-N
XLogP6.48
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.60
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide (CID 25157602) is (2S)-N-[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide is Cc1cn(-c2cc(NC(=O)c3cccc4cc(Oc5ccnc(NC(=O)[C@@H]6CCCN6)c5)ccc34)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of (2S)-N-[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide?
The InChIKey is BVQHIPBYHMFKHW-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H27F3N6O3/c1-19-17-41(18-38-19)23-14-21(32(33,34)35)13-22(15-23)39-30(42)27-5-2-4-20-12-24(7-8-26(20)27)44-25-9-11-37-29(16-25)40-31(43)28-6-3-10-36-28/h2,4-5,7-9,11-18,28,36H,3,6,10H2,1H3,(H,39,42)(H,37,40,43)/t28-/m0/s1.
What are the key properties of (2S)-N-[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide?
(2S)-N-[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 600.60 g/mol, XLogP of 6.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25157602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).