(14S,17S)-4-(cyclopropylmethyl)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-17-(2-hydroxyethyl)-20-methyl-7-oxa-4,5,16-triazatetracyclo[16.3.1.19,13.02,6]tricosa-1(22),2,5,9(23),10,12,18,20-octaen-15-one

C37H37F6N5O4 — CID 171825503

IUPAC(14S,17S)-4-(cyclopropylmethyl)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-17-(2-hydroxyethyl)-20-methyl-7-oxa-4,5,16-triazatetracyclo[16.3.1.19,13.02,6]tricosa-1(22),2,5,9(23),10,12,18,20-octaen-15-one
SMILESCc1cc2cc(c1F)[C@H](CCO)NC(=O)[C@@H](n1cc(CCN3CC(F)C3)c(C(F)(F)F)cc1=O)c1cc(ccc1F)COc1nn(CC3CC3)cc1-2
InChIInChI=1S/C37H37F6N5O4/c1-20-10-24-12-27(33(20)40)31(7-9-49)44-35(51)34(48-15-23(6-8-46-16-25(38)17-46)29(13-32(48)50)37(41,42)43)26-11-22(4-5-30(26)39)19-52-36-28(24)18-47(45-36)14-21-2-3-21/h4-5,10-13,15,18,21,25,31,34,49H,2-3,6-9,14,16-17,19H2,1H3,(H,44,51)/t31-,34-/m0/s1
InChIKeyQBNLLMJTSFTVTA-VBTAUBHQSA-N
MW729.72 g/mol
LogP5.65
Rot. Bonds8

About (14S,17S)-4-(cyclopropylmethyl)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-17-(2-hydroxyethyl)-20-methyl-7-oxa-4,5,16-triazatetracyclo[16.3.1.19,13.02,6]tricosa-1(22),2,5,9(23),10,12,18,20-octaen-15-one

(14S,17S)-4-(cyclopropylmethyl)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-17-(2-hydroxyethyl)-20-methyl-7-oxa-4,5,16-triazatetracyclo[16.3.1.19,13.02,6]tricosa-1(22),2,5,9(23),10,12,18,20-octaen-15-one (PubChem CID 171825503) has the molecular formula C37H37F6N5O4 and a molecular weight of 729.72 g/mol. Its IUPAC name is (14S,17S)-4-(cyclopropylmethyl)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-17-(2-hydroxyethyl)-20-methyl-7-oxa-4,5,16-triazatetracyclo[16.3.1.19,13.02,6]tricosa-1(22),2,5,9(23),10,12,18,20-octaen-15-one.

Molecular Properties

Compound Name(14S,17S)-4-(cyclopropylmethyl)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-17-(2-hydroxyethyl)-20-methyl-7-oxa-4,5,16-triazatetracyclo[16.3.1.19,13.02,6]tricosa-1(22),2,5,9(23),10,12,18,20-octaen-15-one
PubChem CID171825503
Molecular FormulaC37H37F6N5O4
Molecular Weight729.72 g/mol
Exact Mass729.27
IUPAC Name(14S,17S)-4-(cyclopropylmethyl)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-17-(2-hydroxyethyl)-20-methyl-7-oxa-4,5,16-triazatetracyclo[16.3.1.19,13.02,6]tricosa-1(22),2,5,9(23),10,12,18,20-octaen-15-one
SMILESCc1cc2cc(c1F)[C@H](CCO)NC(=O)[C@@H](n1cc(CCN3CC(F)C3)c(C(F)(F)F)cc1=O)c1cc(ccc1F)COc1nn(CC3CC3)cc1-2
InChIInChI=1S/C37H37F6N5O4/c1-20-10-24-12-27(33(20)40)31(7-9-49)44-35(51)34(48-15-23(6-8-46-16-25(38)17-46)29(13-32(48)50)37(41,42)43)26-11-22(4-5-30(26)39)19-52-36-28(24)18-47(45-36)14-21-2-3-21/h4-5,10-13,15,18,21,25,31,34,49H,2-3,6-9,14,16-17,19H2,1H3,(H,44,51)/t31-,34-/m0/s1
InChIKeyQBNLLMJTSFTVTA-VBTAUBHQSA-N
XLogP5.65
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.72
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (14S,17S)-4-(cyclopropylmethyl)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-17-(2-hydroxyethyl)-20-methyl-7-oxa-4,5,16-triazatetracyclo[16.3.1.19,13.02,6]tricosa-1(22),2,5,9(23),10,12,18,20-octaen-15-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (14S,17S)-4-(cyclopropylmethyl)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-17-(2-hydroxyethyl)-20-methyl-7-oxa-4,5,16-triazatetracyclo[16.3.1.19,13.02,6]tricosa-1(22),2,5,9(23),10,12,18,20-octaen-15-one?
The IUPAC name of (14S,17S)-4-(cyclopropylmethyl)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-17-(2-hydroxyethyl)-20-methyl-7-oxa-4,5,16-triazatetracyclo[16.3.1.19,13.02,6]tricosa-1(22),2,5,9(23),10,12,18,20-octaen-15-one (CID 171825503) is (14S,17S)-4-(cyclopropylmethyl)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-17-(2-hydroxyethyl)-20-methyl-7-oxa-4,5,16-triazatetracyclo[16.3.1.19,13.02,6]tricosa-1(22),2,5,9(23),10,12,18,20-octaen-15-one.
What is the SMILES notation for (14S,17S)-4-(cyclopropylmethyl)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-17-(2-hydroxyethyl)-20-methyl-7-oxa-4,5,16-triazatetracyclo[16.3.1.19,13.02,6]tricosa-1(22),2,5,9(23),10,12,18,20-octaen-15-one?
The canonical SMILES for (14S,17S)-4-(cyclopropylmethyl)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-17-(2-hydroxyethyl)-20-methyl-7-oxa-4,5,16-triazatetracyclo[16.3.1.19,13.02,6]tricosa-1(22),2,5,9(23),10,12,18,20-octaen-15-one is Cc1cc2cc(c1F)[C@H](CCO)NC(=O)[C@@H](n1cc(CCN3CC(F)C3)c(C(F)(F)F)cc1=O)c1cc(ccc1F)COc1nn(CC3CC3)cc1-2.
What is the InChIKey of (14S,17S)-4-(cyclopropylmethyl)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-17-(2-hydroxyethyl)-20-methyl-7-oxa-4,5,16-triazatetracyclo[16.3.1.19,13.02,6]tricosa-1(22),2,5,9(23),10,12,18,20-octaen-15-one?
The InChIKey is QBNLLMJTSFTVTA-VBTAUBHQSA-N. The full InChI is InChI=1S/C37H37F6N5O4/c1-20-10-24-12-27(33(20)40)31(7-9-49)44-35(51)34(48-15-23(6-8-46-16-25(38)17-46)29(13-32(48)50)37(41,42)43)26-11-22(4-5-30(26)39)19-52-36-28(24)18-47(45-36)14-21-2-3-21/h4-5,10-13,15,18,21,25,31,34,49H,2-3,6-9,14,16-17,19H2,1H3,(H,44,51)/t31-,34-/m0/s1.
What are the key properties of (14S,17S)-4-(cyclopropylmethyl)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-17-(2-hydroxyethyl)-20-methyl-7-oxa-4,5,16-triazatetracyclo[16.3.1.19,13.02,6]tricosa-1(22),2,5,9(23),10,12,18,20-octaen-15-one?
(14S,17S)-4-(cyclopropylmethyl)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-17-(2-hydroxyethyl)-20-methyl-7-oxa-4,5,16-triazatetracyclo[16.3.1.19,13.02,6]tricosa-1(22),2,5,9(23),10,12,18,20-octaen-15-one has a molecular weight of 729.72 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (14S,17S)-4-(cyclopropylmethyl)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-17-(2-hydroxyethyl)-20-methyl-7-oxa-4,5,16-triazatetracyclo[16.3.1.19,13.02,6]tricosa-1(22),2,5,9(23),10,12,18,20-octaen-15-one is sourced from PubChem (CID 171825503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).