(1R)-N-[5-chloro-2-fluoro-4-[6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide

C28H26ClF4N5O3 — CID 172564276

IUPAC(1R)-N-[5-chloro-2-fluoro-4-[6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
SMILESO=C(Nc1cc(Cl)c(-c2ccc(O[C@@H]3CCN(CC(F)(F)F)C3)nc2)cc1F)N1C2CC[C@@H]1c1c[nH]c(=O)cc1C2
InChIInChI=1S/C28H26ClF4N5O3/c29-21-10-23(36-27(40)38-17-2-3-24(38)20-12-34-25(39)8-16(20)7-17)22(30)9-19(21)15-1-4-26(35-11-15)41-18-5-6-37(13-18)14-28(31,32)33/h1,4,8-12,17-18,24H,2-3,5-7,13-14H2,(H,34,39)(H,36,40)/t17?,18-,24-/m1/s1
InChIKeyHIQOKSGNAYJEEF-QPVHSEHFSA-N
MW591.99 g/mol
LogP5.54
Rot. Bonds5

About (1R)-N-[5-chloro-2-fluoro-4-[6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide

(1R)-N-[5-chloro-2-fluoro-4-[6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide (PubChem CID 172564276) has the molecular formula C28H26ClF4N5O3 and a molecular weight of 591.99 g/mol. Its IUPAC name is (1R)-N-[5-chloro-2-fluoro-4-[6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide.

Molecular Properties

Compound Name(1R)-N-[5-chloro-2-fluoro-4-[6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
PubChem CID172564276
Molecular FormulaC28H26ClF4N5O3
Molecular Weight591.99 g/mol
Exact Mass591.17
IUPAC Name(1R)-N-[5-chloro-2-fluoro-4-[6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
SMILESO=C(Nc1cc(Cl)c(-c2ccc(O[C@@H]3CCN(CC(F)(F)F)C3)nc2)cc1F)N1C2CC[C@@H]1c1c[nH]c(=O)cc1C2
InChIInChI=1S/C28H26ClF4N5O3/c29-21-10-23(36-27(40)38-17-2-3-24(38)20-12-34-25(39)8-16(20)7-17)22(30)9-19(21)15-1-4-26(35-11-15)41-18-5-6-37(13-18)14-28(31,32)33/h1,4,8-12,17-18,24H,2-3,5-7,13-14H2,(H,34,39)(H,36,40)/t17?,18-,24-/m1/s1
InChIKeyHIQOKSGNAYJEEF-QPVHSEHFSA-N
XLogP5.54
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.99
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R)-N-[5-chloro-2-fluoro-4-[6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[5-chloro-2-fluoro-4-[6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?
The IUPAC name of (1R)-N-[5-chloro-2-fluoro-4-[6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide (CID 172564276) is (1R)-N-[5-chloro-2-fluoro-4-[6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide.
What is the SMILES notation for (1R)-N-[5-chloro-2-fluoro-4-[6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?
The canonical SMILES for (1R)-N-[5-chloro-2-fluoro-4-[6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide is O=C(Nc1cc(Cl)c(-c2ccc(O[C@@H]3CCN(CC(F)(F)F)C3)nc2)cc1F)N1C2CC[C@@H]1c1c[nH]c(=O)cc1C2.
What is the InChIKey of (1R)-N-[5-chloro-2-fluoro-4-[6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?
The InChIKey is HIQOKSGNAYJEEF-QPVHSEHFSA-N. The full InChI is InChI=1S/C28H26ClF4N5O3/c29-21-10-23(36-27(40)38-17-2-3-24(38)20-12-34-25(39)8-16(20)7-17)22(30)9-19(21)15-1-4-26(35-11-15)41-18-5-6-37(13-18)14-28(31,32)33/h1,4,8-12,17-18,24H,2-3,5-7,13-14H2,(H,34,39)(H,36,40)/t17?,18-,24-/m1/s1.
What are the key properties of (1R)-N-[5-chloro-2-fluoro-4-[6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?
(1R)-N-[5-chloro-2-fluoro-4-[6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide has a molecular weight of 591.99 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[5-chloro-2-fluoro-4-[6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide is sourced from PubChem (CID 172564276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).