5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C29H27F6N5O2 — CID 135215854

IUPAC5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCC(C)c1cc(C(F)(F)F)nn1CC(O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C29H27F6N5O2/c1-15(2)24-13-25(29(33,34)35)39-40(24)14-26(41)38-23(10-16-8-18(30)12-19(31)9-16)27-20(4-3-7-37-27)17-5-6-22(32)21(11-17)28(36)42/h3-9,11-13,15,23,26,38,41H,10,14H2,1-2H3,(H2,36,42)/t23-,26?/m0/s1
InChIKeyMAQWPIBGABBRHN-ZZHFZYNASA-N
MW591.56 g/mol
LogP5.50
Rot. Bonds10

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 135215854) has the molecular formula C29H27F6N5O2 and a molecular weight of 591.56 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID135215854
Molecular FormulaC29H27F6N5O2
Molecular Weight591.56 g/mol
Exact Mass591.21
IUPAC Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCC(C)c1cc(C(F)(F)F)nn1CC(O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C29H27F6N5O2/c1-15(2)24-13-25(29(33,34)35)39-40(24)14-26(41)38-23(10-16-8-18(30)12-19(31)9-16)27-20(4-3-7-37-27)17-5-6-22(32)21(11-17)28(36)42/h3-9,11-13,15,23,26,38,41H,10,14H2,1-2H3,(H2,36,42)/t23-,26?/m0/s1
InChIKeyMAQWPIBGABBRHN-ZZHFZYNASA-N
XLogP5.50
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.56
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 135215854) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is CC(C)c1cc(C(F)(F)F)nn1CC(O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1.
What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is MAQWPIBGABBRHN-ZZHFZYNASA-N. The full InChI is InChI=1S/C29H27F6N5O2/c1-15(2)24-13-25(29(33,34)35)39-40(24)14-26(41)38-23(10-16-8-18(30)12-19(31)9-16)27-20(4-3-7-37-27)17-5-6-22(32)21(11-17)28(36)42/h3-9,11-13,15,23,26,38,41H,10,14H2,1-2H3,(H2,36,42)/t23-,26?/m0/s1.
What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 591.56 g/mol, XLogP of 5.50, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 135215854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).