2-[(14R,17S)-14-[3-cyclopropyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid

C34H27F5N2O5 — CID 171826087

IUPAC2-[(14R,17S)-14-[3-cyclopropyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid
SMILESCc1cc2cc(c1F)[C@H](CC(=O)O)NC(=O)[C@H](n1ccc(C(F)(F)F)c(C3CC3)c1=O)c1cc(ccc1F)Oc1cccc(C)c1-2
InChIInChI=1S/C34H27F5N2O5/c1-16-4-3-5-26-28(16)19-12-17(2)30(36)22(13-19)25(15-27(42)43)40-32(44)31(21-14-20(46-26)8-9-24(21)35)41-11-10-23(34(37,38)39)29(33(41)45)18-6-7-18/h3-5,8-14,18,25,31H,6-7,15H2,1-2H3,(H,40,44)(H,42,43)/t25-,31+/m0/s1
InChIKeyTXGOURCXYFCDLH-VVFBEHOQSA-N
MW638.59 g/mol
LogP7.33
Rot. Bonds4

About 2-[(14R,17S)-14-[3-cyclopropyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid

2-[(14R,17S)-14-[3-cyclopropyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid (PubChem CID 171826087) has the molecular formula C34H27F5N2O5 and a molecular weight of 638.59 g/mol. Its IUPAC name is 2-[(14R,17S)-14-[3-cyclopropyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid.

Molecular Properties

Compound Name2-[(14R,17S)-14-[3-cyclopropyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid
PubChem CID171826087
Molecular FormulaC34H27F5N2O5
Molecular Weight638.59 g/mol
Exact Mass638.18
IUPAC Name2-[(14R,17S)-14-[3-cyclopropyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid
SMILESCc1cc2cc(c1F)[C@H](CC(=O)O)NC(=O)[C@H](n1ccc(C(F)(F)F)c(C3CC3)c1=O)c1cc(ccc1F)Oc1cccc(C)c1-2
InChIInChI=1S/C34H27F5N2O5/c1-16-4-3-5-26-28(16)19-12-17(2)30(36)22(13-19)25(15-27(42)43)40-32(44)31(21-14-20(46-26)8-9-24(21)35)41-11-10-23(34(37,38)39)29(33(41)45)18-6-7-18/h3-5,8-14,18,25,31H,6-7,15H2,1-2H3,(H,40,44)(H,42,43)/t25-,31+/m0/s1
InChIKeyTXGOURCXYFCDLH-VVFBEHOQSA-N
XLogP7.33
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.59
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(14R,17S)-14-[3-cyclopropyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(14R,17S)-14-[3-cyclopropyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid?
The IUPAC name of 2-[(14R,17S)-14-[3-cyclopropyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid (CID 171826087) is 2-[(14R,17S)-14-[3-cyclopropyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid.
What is the SMILES notation for 2-[(14R,17S)-14-[3-cyclopropyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid?
The canonical SMILES for 2-[(14R,17S)-14-[3-cyclopropyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid is Cc1cc2cc(c1F)[C@H](CC(=O)O)NC(=O)[C@H](n1ccc(C(F)(F)F)c(C3CC3)c1=O)c1cc(ccc1F)Oc1cccc(C)c1-2.
What is the InChIKey of 2-[(14R,17S)-14-[3-cyclopropyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid?
The InChIKey is TXGOURCXYFCDLH-VVFBEHOQSA-N. The full InChI is InChI=1S/C34H27F5N2O5/c1-16-4-3-5-26-28(16)19-12-17(2)30(36)22(13-19)25(15-27(42)43)40-32(44)31(21-14-20(46-26)8-9-24(21)35)41-11-10-23(34(37,38)39)29(33(41)45)18-6-7-18/h3-5,8-14,18,25,31H,6-7,15H2,1-2H3,(H,40,44)(H,42,43)/t25-,31+/m0/s1.
What are the key properties of 2-[(14R,17S)-14-[3-cyclopropyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid?
2-[(14R,17S)-14-[3-cyclopropyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid has a molecular weight of 638.59 g/mol, XLogP of 7.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(14R,17S)-14-[3-cyclopropyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid is sourced from PubChem (CID 171826087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).