(3R)-3-[(2-chlorobenzoyl)amino]-N-methyl-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]-2,3-dihydro-1H-indene-5-carboxamide

C28H30ClN5O2 — CID 56942447

IUPAC(3R)-3-[(2-chlorobenzoyl)amino]-N-methyl-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]-2,3-dihydro-1H-indene-5-carboxamide
SMILESCN(CC1CCN(c2ccncn2)CC1)C(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccccc1Cl)CC2
InChIInChI=1S/C28H30ClN5O2/c1-33(17-19-11-14-34(15-12-19)26-10-13-30-18-31-26)28(36)21-7-6-20-8-9-25(23(20)16-21)32-27(35)22-4-2-3-5-24(22)29/h2-7,10,13,16,18-19,25H,8-9,11-12,14-15,17H2,1H3,(H,32,35)/t25-/m1/s1
InChIKeyDGXQZVXRJRIJIE-RUZDIDTESA-N
MW504.03 g/mol
LogP4.54
Rot. Bonds6

About (3R)-3-[(2-chlorobenzoyl)amino]-N-methyl-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]-2,3-dihydro-1H-indene-5-carboxamide

(3R)-3-[(2-chlorobenzoyl)amino]-N-methyl-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 56942447) has the molecular formula C28H30ClN5O2 and a molecular weight of 504.03 g/mol. Its IUPAC name is (3R)-3-[(2-chlorobenzoyl)amino]-N-methyl-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]-2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

Compound Name(3R)-3-[(2-chlorobenzoyl)amino]-N-methyl-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]-2,3-dihydro-1H-indene-5-carboxamide
PubChem CID56942447
Molecular FormulaC28H30ClN5O2
Molecular Weight504.03 g/mol
Exact Mass503.21
IUPAC Name(3R)-3-[(2-chlorobenzoyl)amino]-N-methyl-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]-2,3-dihydro-1H-indene-5-carboxamide
SMILESCN(CC1CCN(c2ccncn2)CC1)C(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccccc1Cl)CC2
InChIInChI=1S/C28H30ClN5O2/c1-33(17-19-11-14-34(15-12-19)26-10-13-30-18-31-26)28(36)21-7-6-20-8-9-25(23(20)16-21)32-27(35)22-4-2-3-5-24(22)29/h2-7,10,13,16,18-19,25H,8-9,11-12,14-15,17H2,1H3,(H,32,35)/t25-/m1/s1
InChIKeyDGXQZVXRJRIJIE-RUZDIDTESA-N
XLogP4.54
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.03
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-chlorobenzoyl)amino]-N-methyl-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]-2,3-dihydro-1H-indene-5-carboxamide?
The IUPAC name of (3R)-3-[(2-chlorobenzoyl)amino]-N-methyl-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]-2,3-dihydro-1H-indene-5-carboxamide (CID 56942447) is (3R)-3-[(2-chlorobenzoyl)amino]-N-methyl-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]-2,3-dihydro-1H-indene-5-carboxamide.
What is the SMILES notation for (3R)-3-[(2-chlorobenzoyl)amino]-N-methyl-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]-2,3-dihydro-1H-indene-5-carboxamide?
The canonical SMILES for (3R)-3-[(2-chlorobenzoyl)amino]-N-methyl-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]-2,3-dihydro-1H-indene-5-carboxamide is CN(CC1CCN(c2ccncn2)CC1)C(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccccc1Cl)CC2.
What is the InChIKey of (3R)-3-[(2-chlorobenzoyl)amino]-N-methyl-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]-2,3-dihydro-1H-indene-5-carboxamide?
The InChIKey is DGXQZVXRJRIJIE-RUZDIDTESA-N. The full InChI is InChI=1S/C28H30ClN5O2/c1-33(17-19-11-14-34(15-12-19)26-10-13-30-18-31-26)28(36)21-7-6-20-8-9-25(23(20)16-21)32-27(35)22-4-2-3-5-24(22)29/h2-7,10,13,16,18-19,25H,8-9,11-12,14-15,17H2,1H3,(H,32,35)/t25-/m1/s1.
What are the key properties of (3R)-3-[(2-chlorobenzoyl)amino]-N-methyl-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]-2,3-dihydro-1H-indene-5-carboxamide?
(3R)-3-[(2-chlorobenzoyl)amino]-N-methyl-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 504.03 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2-chlorobenzoyl)amino]-N-methyl-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 56942447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).