(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-5-ethyl-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid

C31H28ClF2N9O4 — CID 137135851

IUPAC(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-5-ethyl-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid
SMILESCCc1c(C(=O)O)nn2c1NC(=O)[C@H](C)CCC[C@H](n1cnc(-c3cc(Cl)ccc3-n3cc(C(F)F)nn3)cc1=O)c1cc-2ccn1
InChIInChI=1S/C31H28ClF2N9O4/c1-3-19-27(31(46)47)39-43-18-9-10-35-22(12-18)25(6-4-5-16(2)30(45)37-29(19)43)41-15-36-21(13-26(41)44)20-11-17(32)7-8-24(20)42-14-23(28(33)34)38-40-42/h7-16,25,28H,3-6H2,1-2H3,(H,37,45)(H,46,47)/t16-,25+/m1/s1
InChIKeyXXKDDKAGKOIGQW-CPJLOUKISA-N
MW664.07 g/mol
LogP5.27
Rot. Bonds6

About (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-5-ethyl-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid

(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-5-ethyl-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid (PubChem CID 137135851) has the molecular formula C31H28ClF2N9O4 and a molecular weight of 664.07 g/mol. Its IUPAC name is (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-5-ethyl-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid.

Molecular Properties

Compound Name(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-5-ethyl-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid
PubChem CID137135851
Molecular FormulaC31H28ClF2N9O4
Molecular Weight664.07 g/mol
Exact Mass663.19
IUPAC Name(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-5-ethyl-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid
SMILESCCc1c(C(=O)O)nn2c1NC(=O)[C@H](C)CCC[C@H](n1cnc(-c3cc(Cl)ccc3-n3cc(C(F)F)nn3)cc1=O)c1cc-2ccn1
InChIInChI=1S/C31H28ClF2N9O4/c1-3-19-27(31(46)47)39-43-18-9-10-35-22(12-18)25(6-4-5-16(2)30(45)37-29(19)43)41-15-36-21(13-26(41)44)20-11-17(32)7-8-24(20)42-14-23(28(33)34)38-40-42/h7-16,25,28H,3-6H2,1-2H3,(H,37,45)(H,46,47)/t16-,25+/m1/s1
InChIKeyXXKDDKAGKOIGQW-CPJLOUKISA-N
XLogP5.27
TPSA162.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.07
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-5-ethyl-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-5-ethyl-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid?
The IUPAC name of (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-5-ethyl-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid (CID 137135851) is (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-5-ethyl-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid.
What is the SMILES notation for (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-5-ethyl-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid?
The canonical SMILES for (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-5-ethyl-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid is CCc1c(C(=O)O)nn2c1NC(=O)[C@H](C)CCC[C@H](n1cnc(-c3cc(Cl)ccc3-n3cc(C(F)F)nn3)cc1=O)c1cc-2ccn1.
What is the InChIKey of (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-5-ethyl-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid?
The InChIKey is XXKDDKAGKOIGQW-CPJLOUKISA-N. The full InChI is InChI=1S/C31H28ClF2N9O4/c1-3-19-27(31(46)47)39-43-18-9-10-35-22(12-18)25(6-4-5-16(2)30(45)37-29(19)43)41-15-36-21(13-26(41)44)20-11-17(32)7-8-24(20)42-14-23(28(33)34)38-40-42/h7-16,25,28H,3-6H2,1-2H3,(H,37,45)(H,46,47)/t16-,25+/m1/s1.
What are the key properties of (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-5-ethyl-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid?
(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-5-ethyl-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid has a molecular weight of 664.07 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-5-ethyl-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid is sourced from PubChem (CID 137135851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).