(9R,13S)-13-[4-[5-chloro-2-(4-pyridin-3-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C34H28ClF2N9O2 — CID 118277528

IUPAC(9R,13S)-13-[4-[5-chloro-2-(4-pyridin-3-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(-c4cccnc4)nn3)cc2=O)c2cccc(c2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C34H28ClF2N9O2/c1-20-5-2-9-29(21-6-3-7-22(13-21)32-27(41-33(20)48)17-40-46(32)34(36)37)44-19-39-26(15-31(44)47)25-14-24(35)10-11-30(25)45-18-28(42-43-45)23-8-4-12-38-16-23/h3-4,6-8,10-20,29,34H,2,5,9H2,1H3,(H,41,48)/t20-,29+/m1/s1
InChIKeyBEFALDNISBIGTB-OLILMLBXSA-N
MW668.11 g/mol
LogP6.81
Rot. Bonds5

About (9R,13S)-13-[4-[5-chloro-2-(4-pyridin-3-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

(9R,13S)-13-[4-[5-chloro-2-(4-pyridin-3-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 118277528) has the molecular formula C34H28ClF2N9O2 and a molecular weight of 668.11 g/mol. Its IUPAC name is (9R,13S)-13-[4-[5-chloro-2-(4-pyridin-3-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

Compound Name(9R,13S)-13-[4-[5-chloro-2-(4-pyridin-3-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID118277528
Molecular FormulaC34H28ClF2N9O2
Molecular Weight668.11 g/mol
Exact Mass667.20
IUPAC Name(9R,13S)-13-[4-[5-chloro-2-(4-pyridin-3-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(-c4cccnc4)nn3)cc2=O)c2cccc(c2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C34H28ClF2N9O2/c1-20-5-2-9-29(21-6-3-7-22(13-21)32-27(41-33(20)48)17-40-46(32)34(36)37)44-19-39-26(15-31(44)47)25-14-24(35)10-11-30(25)45-18-28(42-43-45)23-8-4-12-38-16-23/h3-4,6-8,10-20,29,34H,2,5,9H2,1H3,(H,41,48)/t20-,29+/m1/s1
InChIKeyBEFALDNISBIGTB-OLILMLBXSA-N
XLogP6.81
TPSA125.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.11
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (9R,13S)-13-[4-[5-chloro-2-(4-pyridin-3-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[4-[5-chloro-2-(4-pyridin-3-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The IUPAC name of (9R,13S)-13-[4-[5-chloro-2-(4-pyridin-3-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 118277528) is (9R,13S)-13-[4-[5-chloro-2-(4-pyridin-3-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.
What is the SMILES notation for (9R,13S)-13-[4-[5-chloro-2-(4-pyridin-3-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The canonical SMILES for (9R,13S)-13-[4-[5-chloro-2-(4-pyridin-3-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(-c4cccnc4)nn3)cc2=O)c2cccc(c2)-c2c(cnn2C(F)F)NC1=O.
What is the InChIKey of (9R,13S)-13-[4-[5-chloro-2-(4-pyridin-3-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is BEFALDNISBIGTB-OLILMLBXSA-N. The full InChI is InChI=1S/C34H28ClF2N9O2/c1-20-5-2-9-29(21-6-3-7-22(13-21)32-27(41-33(20)48)17-40-46(32)34(36)37)44-19-39-26(15-31(44)47)25-14-24(35)10-11-30(25)45-18-28(42-43-45)23-8-4-12-38-16-23/h3-4,6-8,10-20,29,34H,2,5,9H2,1H3,(H,41,48)/t20-,29+/m1/s1.
What are the key properties of (9R,13S)-13-[4-[5-chloro-2-(4-pyridin-3-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
(9R,13S)-13-[4-[5-chloro-2-(4-pyridin-3-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 668.11 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-[4-[5-chloro-2-(4-pyridin-3-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 118277528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).