N-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[2-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-fluorophenyl]pyrimidin-5-yl]-3-fluoro-2-(triazol-2-yl)benzamide

C41H37ClF5N9O4 — CID 138553779

IUPACN-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[2-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-fluorophenyl]pyrimidin-5-yl]-3-fluoro-2-(triazol-2-yl)benzamide
SMILESCCN(C(=O)c1cc(-c2cnc(-c3cccc(F)c3C(=O)N(CC)[C@@H](C)COc3ccc(C(F)(F)F)cn3)nc2)cc(F)c1-n1nccn1)[C@@H](C)COc1ccc(Cl)cn1
InChIInChI=1S/C41H37ClF5N9O4/c1-5-54(24(3)22-60-35-13-11-29(42)21-49-35)39(57)31-16-26(17-33(44)37(31)56-52-14-15-53-56)27-18-50-38(51-19-27)30-8-7-9-32(43)36(30)40(58)55(6-2)25(4)23-59-34-12-10-28(20-48-34)41(45,46)47/h7-21,24-25H,5-6,22-23H2,1-4H3/t24-,25-/m0/s1
InChIKeyQUINZESDDQUSSA-DQEYMECFSA-N
MW850.25 g/mol
LogP7.99
Rot. Bonds15

About N-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[2-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-fluorophenyl]pyrimidin-5-yl]-3-fluoro-2-(triazol-2-yl)benzamide

N-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[2-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-fluorophenyl]pyrimidin-5-yl]-3-fluoro-2-(triazol-2-yl)benzamide (PubChem CID 138553779) has the molecular formula C41H37ClF5N9O4 and a molecular weight of 850.25 g/mol. Its IUPAC name is N-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[2-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-fluorophenyl]pyrimidin-5-yl]-3-fluoro-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[2-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-fluorophenyl]pyrimidin-5-yl]-3-fluoro-2-(triazol-2-yl)benzamide
PubChem CID138553779
Molecular FormulaC41H37ClF5N9O4
Molecular Weight850.25 g/mol
Exact Mass849.26
IUPAC NameN-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[2-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-fluorophenyl]pyrimidin-5-yl]-3-fluoro-2-(triazol-2-yl)benzamide
SMILESCCN(C(=O)c1cc(-c2cnc(-c3cccc(F)c3C(=O)N(CC)[C@@H](C)COc3ccc(C(F)(F)F)cn3)nc2)cc(F)c1-n1nccn1)[C@@H](C)COc1ccc(Cl)cn1
InChIInChI=1S/C41H37ClF5N9O4/c1-5-54(24(3)22-60-35-13-11-29(42)21-49-35)39(57)31-16-26(17-33(44)37(31)56-52-14-15-53-56)27-18-50-38(51-19-27)30-8-7-9-32(43)36(30)40(58)55(6-2)25(4)23-59-34-12-10-28(20-48-34)41(45,46)47/h7-21,24-25H,5-6,22-23H2,1-4H3/t24-,25-/m0/s1
InChIKeyQUINZESDDQUSSA-DQEYMECFSA-N
XLogP7.99
TPSA141.35 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.25
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze N-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[2-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-fluorophenyl]pyrimidin-5-yl]-3-fluoro-2-(triazol-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[2-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-fluorophenyl]pyrimidin-5-yl]-3-fluoro-2-(triazol-2-yl)benzamide?
The IUPAC name of N-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[2-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-fluorophenyl]pyrimidin-5-yl]-3-fluoro-2-(triazol-2-yl)benzamide (CID 138553779) is N-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[2-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-fluorophenyl]pyrimidin-5-yl]-3-fluoro-2-(triazol-2-yl)benzamide.
What is the SMILES notation for N-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[2-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-fluorophenyl]pyrimidin-5-yl]-3-fluoro-2-(triazol-2-yl)benzamide?
The canonical SMILES for N-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[2-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-fluorophenyl]pyrimidin-5-yl]-3-fluoro-2-(triazol-2-yl)benzamide is CCN(C(=O)c1cc(-c2cnc(-c3cccc(F)c3C(=O)N(CC)[C@@H](C)COc3ccc(C(F)(F)F)cn3)nc2)cc(F)c1-n1nccn1)[C@@H](C)COc1ccc(Cl)cn1.
What is the InChIKey of N-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[2-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-fluorophenyl]pyrimidin-5-yl]-3-fluoro-2-(triazol-2-yl)benzamide?
The InChIKey is QUINZESDDQUSSA-DQEYMECFSA-N. The full InChI is InChI=1S/C41H37ClF5N9O4/c1-5-54(24(3)22-60-35-13-11-29(42)21-49-35)39(57)31-16-26(17-33(44)37(31)56-52-14-15-53-56)27-18-50-38(51-19-27)30-8-7-9-32(43)36(30)40(58)55(6-2)25(4)23-59-34-12-10-28(20-48-34)41(45,46)47/h7-21,24-25H,5-6,22-23H2,1-4H3/t24-,25-/m0/s1.
What are the key properties of N-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[2-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-fluorophenyl]pyrimidin-5-yl]-3-fluoro-2-(triazol-2-yl)benzamide?
N-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[2-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-fluorophenyl]pyrimidin-5-yl]-3-fluoro-2-(triazol-2-yl)benzamide has a molecular weight of 850.25 g/mol, XLogP of 7.99, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[2-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-fluorophenyl]pyrimidin-5-yl]-3-fluoro-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 138553779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).