1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]imidazole-4-carbonitrile;2,2,2-trifluoroacetic acid

C32H27ClF3N9O4 — CID 121249024

IUPAC1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]imidazole-4-carbonitrile;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cnc(C#N)c3)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C30H26ClN9O2.C2HF3O2/c1-18-4-3-5-27(24-10-19(8-9-33-24)29-25(37-30(18)42)14-36-38(29)2)40-17-35-23(12-28(40)41)22-11-20(31)6-7-26(22)39-15-21(13-32)34-16-39;3-2(4,5)1(6)7/h6-12,14-18,27H,3-5H2,1-2H3,(H,37,42);(H,6,7)/t18-,27+;/m1./s1
InChIKeyIBMZANPVPFIPJR-YUEYQZCLSA-N
MW694.07 g/mol
LogP5.40
Rot. Bonds3

About 1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]imidazole-4-carbonitrile;2,2,2-trifluoroacetic acid

1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]imidazole-4-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 121249024) has the molecular formula C32H27ClF3N9O4 and a molecular weight of 694.07 g/mol. Its IUPAC name is 1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]imidazole-4-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]imidazole-4-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID121249024
Molecular FormulaC32H27ClF3N9O4
Molecular Weight694.07 g/mol
Exact Mass693.18
IUPAC Name1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]imidazole-4-carbonitrile;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cnc(C#N)c3)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C30H26ClN9O2.C2HF3O2/c1-18-4-3-5-27(24-10-19(8-9-33-24)29-25(37-30(18)42)14-36-38(29)2)40-17-35-23(12-28(40)41)22-11-20(31)6-7-26(22)39-15-21(13-32)34-16-39;3-2(4,5)1(6)7/h6-12,14-18,27H,3-5H2,1-2H3,(H,37,42);(H,6,7)/t18-,27+;/m1./s1
InChIKeyIBMZANPVPFIPJR-YUEYQZCLSA-N
XLogP5.40
TPSA173.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.07
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]imidazole-4-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]imidazole-4-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]imidazole-4-carbonitrile;2,2,2-trifluoroacetic acid (CID 121249024) is 1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]imidazole-4-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]imidazole-4-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]imidazole-4-carbonitrile;2,2,2-trifluoroacetic acid is C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cnc(C#N)c3)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]imidazole-4-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is IBMZANPVPFIPJR-YUEYQZCLSA-N. The full InChI is InChI=1S/C30H26ClN9O2.C2HF3O2/c1-18-4-3-5-27(24-10-19(8-9-33-24)29-25(37-30(18)42)14-36-38(29)2)40-17-35-23(12-28(40)41)22-11-20(31)6-7-26(22)39-15-21(13-32)34-16-39;3-2(4,5)1(6)7/h6-12,14-18,27H,3-5H2,1-2H3,(H,37,42);(H,6,7)/t18-,27+;/m1./s1.
What are the key properties of 1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]imidazole-4-carbonitrile;2,2,2-trifluoroacetic acid?
1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]imidazole-4-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 694.07 g/mol, XLogP of 5.40, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]imidazole-4-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 121249024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).