(3R)-3-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-N-methyl-2,3-dihydro-1H-indene-5-carboxamide

C32H36ClF2N5O2 — CID 56943075

IUPAC(3R)-3-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
SMILESCc1cc(N2CCC(N(C)C(=O)c3cc4c(cc3F)CC[C@H]4N(C(=O)c3ccc(F)cc3Cl)C(C)C)CC2)nc(C)n1
InChIInChI=1S/C32H36ClF2N5O2/c1-18(2)40(32(42)24-8-7-22(34)16-27(24)33)29-9-6-21-15-28(35)26(17-25(21)29)31(41)38(5)23-10-12-39(13-11-23)30-14-19(3)36-20(4)37-30/h7-8,14-18,23,29H,6,9-13H2,1-5H3/t29-/m1/s1
InChIKeyJGCAHZBUDRXQDQ-GDLZYMKVSA-N
MW596.12 g/mol
LogP6.30
Rot. Bonds6

About (3R)-3-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-N-methyl-2,3-dihydro-1H-indene-5-carboxamide

(3R)-3-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-N-methyl-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 56943075) has the molecular formula C32H36ClF2N5O2 and a molecular weight of 596.12 g/mol. Its IUPAC name is (3R)-3-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-N-methyl-2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

Compound Name(3R)-3-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
PubChem CID56943075
Molecular FormulaC32H36ClF2N5O2
Molecular Weight596.12 g/mol
Exact Mass595.25
IUPAC Name(3R)-3-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
SMILESCc1cc(N2CCC(N(C)C(=O)c3cc4c(cc3F)CC[C@H]4N(C(=O)c3ccc(F)cc3Cl)C(C)C)CC2)nc(C)n1
InChIInChI=1S/C32H36ClF2N5O2/c1-18(2)40(32(42)24-8-7-22(34)16-27(24)33)29-9-6-21-15-28(35)26(17-25(21)29)31(41)38(5)23-10-12-39(13-11-23)30-14-19(3)36-20(4)37-30/h7-8,14-18,23,29H,6,9-13H2,1-5H3/t29-/m1/s1
InChIKeyJGCAHZBUDRXQDQ-GDLZYMKVSA-N
XLogP6.30
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.12
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-N-methyl-2,3-dihydro-1H-indene-5-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 (3R)-3-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?
The IUPAC name of (3R)-3-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-N-methyl-2,3-dihydro-1H-indene-5-carboxamide (CID 56943075) is (3R)-3-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-N-methyl-2,3-dihydro-1H-indene-5-carboxamide.
What is the SMILES notation for (3R)-3-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?
The canonical SMILES for (3R)-3-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-N-methyl-2,3-dihydro-1H-indene-5-carboxamide is Cc1cc(N2CCC(N(C)C(=O)c3cc4c(cc3F)CC[C@H]4N(C(=O)c3ccc(F)cc3Cl)C(C)C)CC2)nc(C)n1.
What is the InChIKey of (3R)-3-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?
The InChIKey is JGCAHZBUDRXQDQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H36ClF2N5O2/c1-18(2)40(32(42)24-8-7-22(34)16-27(24)33)29-9-6-21-15-28(35)26(17-25(21)29)31(41)38(5)23-10-12-39(13-11-23)30-14-19(3)36-20(4)37-30/h7-8,14-18,23,29H,6,9-13H2,1-5H3/t29-/m1/s1.
What are the key properties of (3R)-3-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?
(3R)-3-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-N-methyl-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 596.12 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-N-methyl-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 56943075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).