6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one

C28H24Cl2F3N9O — CID 118277462

IUPAC6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1
InChIInChI=1S/C28H24Cl2F3N9O/c1-15-3-2-4-21(18-9-16(7-8-34-18)27-20(35-11-15)12-37-42(27)28(32)33)40-14-36-19(10-24(40)43)25-22(6-5-17(29)26(25)31)41-13-23(30)38-39-41/h5-10,12-15,21,28,35H,2-4,11H2,1H3/t15-,21+/m1/s1
InChIKeySMTPHPBHOCSBCU-VFNWGFHPSA-N
MW630.46 g/mol
LogP6.41
Rot. Bonds4

About 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one

6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one (PubChem CID 118277462) has the molecular formula C28H24Cl2F3N9O and a molecular weight of 630.46 g/mol. Its IUPAC name is 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one.

Molecular Properties

Compound Name6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one
PubChem CID118277462
Molecular FormulaC28H24Cl2F3N9O
Molecular Weight630.46 g/mol
Exact Mass629.14
IUPAC Name6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1
InChIInChI=1S/C28H24Cl2F3N9O/c1-15-3-2-4-21(18-9-16(7-8-34-18)27-20(35-11-15)12-37-42(27)28(32)33)40-14-36-19(10-24(40)43)25-22(6-5-17(29)26(25)31)41-13-23(30)38-39-41/h5-10,12-15,21,28,35H,2-4,11H2,1H3/t15-,21+/m1/s1
InChIKeySMTPHPBHOCSBCU-VFNWGFHPSA-N
XLogP6.41
TPSA108.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.46
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one?
The IUPAC name of 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one (CID 118277462) is 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one.
What is the SMILES notation for 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one?
The canonical SMILES for 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one is C[C@@H]1CCC[C@H](n2cnc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1.
What is the InChIKey of 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one?
The InChIKey is SMTPHPBHOCSBCU-VFNWGFHPSA-N. The full InChI is InChI=1S/C28H24Cl2F3N9O/c1-15-3-2-4-21(18-9-16(7-8-34-18)27-20(35-11-15)12-37-42(27)28(32)33)40-14-36-19(10-24(40)43)25-22(6-5-17(29)26(25)31)41-13-23(30)38-39-41/h5-10,12-15,21,28,35H,2-4,11H2,1H3/t15-,21+/m1/s1.
What are the key properties of 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one?
6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one has a molecular weight of 630.46 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one is sourced from PubChem (CID 118277462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).