(1R)-1-[(2-chlorobenzoyl)-propan-2-ylamino]-6-fluoro-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide

C31H34ClFN4O2 — CID 56942757

IUPAC(1R)-1-[(2-chlorobenzoyl)-propan-2-ylamino]-6-fluoro-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide
SMILESCC(C)N(C(=O)c1ccccc1Cl)[C@@H]1CCc2cc(C(=O)N(C)C3CCN(c4ccncc4)CC3)c(F)cc21
InChIInChI=1S/C31H34ClFN4O2/c1-20(2)37(31(39)24-6-4-5-7-27(24)32)29-9-8-21-18-26(28(33)19-25(21)29)30(38)35(3)22-12-16-36(17-13-22)23-10-14-34-15-11-23/h4-7,10-11,14-15,18-20,22,29H,8-9,12-13,16-17H2,1-3H3/t29-/m1/s1
InChIKeyGQDMJQOCDQGHQQ-GDLZYMKVSA-N
MW549.09 g/mol
LogP6.15
Rot. Bonds6

About (1R)-1-[(2-chlorobenzoyl)-propan-2-ylamino]-6-fluoro-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide

(1R)-1-[(2-chlorobenzoyl)-propan-2-ylamino]-6-fluoro-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 56942757) has the molecular formula C31H34ClFN4O2 and a molecular weight of 549.09 g/mol. Its IUPAC name is (1R)-1-[(2-chlorobenzoyl)-propan-2-ylamino]-6-fluoro-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

Compound Name(1R)-1-[(2-chlorobenzoyl)-propan-2-ylamino]-6-fluoro-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide
PubChem CID56942757
Molecular FormulaC31H34ClFN4O2
Molecular Weight549.09 g/mol
Exact Mass548.24
IUPAC Name(1R)-1-[(2-chlorobenzoyl)-propan-2-ylamino]-6-fluoro-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide
SMILESCC(C)N(C(=O)c1ccccc1Cl)[C@@H]1CCc2cc(C(=O)N(C)C3CCN(c4ccncc4)CC3)c(F)cc21
InChIInChI=1S/C31H34ClFN4O2/c1-20(2)37(31(39)24-6-4-5-7-27(24)32)29-9-8-21-18-26(28(33)19-25(21)29)30(38)35(3)22-12-16-36(17-13-22)23-10-14-34-15-11-23/h4-7,10-11,14-15,18-20,22,29H,8-9,12-13,16-17H2,1-3H3/t29-/m1/s1
InChIKeyGQDMJQOCDQGHQQ-GDLZYMKVSA-N
XLogP6.15
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.09
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R)-1-[(2-chlorobenzoyl)-propan-2-ylamino]-6-fluoro-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2-chlorobenzoyl)-propan-2-ylamino]-6-fluoro-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide?
The IUPAC name of (1R)-1-[(2-chlorobenzoyl)-propan-2-ylamino]-6-fluoro-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide (CID 56942757) is (1R)-1-[(2-chlorobenzoyl)-propan-2-ylamino]-6-fluoro-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide.
What is the SMILES notation for (1R)-1-[(2-chlorobenzoyl)-propan-2-ylamino]-6-fluoro-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide?
The canonical SMILES for (1R)-1-[(2-chlorobenzoyl)-propan-2-ylamino]-6-fluoro-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide is CC(C)N(C(=O)c1ccccc1Cl)[C@@H]1CCc2cc(C(=O)N(C)C3CCN(c4ccncc4)CC3)c(F)cc21.
What is the InChIKey of (1R)-1-[(2-chlorobenzoyl)-propan-2-ylamino]-6-fluoro-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide?
The InChIKey is GQDMJQOCDQGHQQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H34ClFN4O2/c1-20(2)37(31(39)24-6-4-5-7-27(24)32)29-9-8-21-18-26(28(33)19-25(21)29)30(38)35(3)22-12-16-36(17-13-22)23-10-14-34-15-11-23/h4-7,10-11,14-15,18-20,22,29H,8-9,12-13,16-17H2,1-3H3/t29-/m1/s1.
What are the key properties of (1R)-1-[(2-chlorobenzoyl)-propan-2-ylamino]-6-fluoro-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide?
(1R)-1-[(2-chlorobenzoyl)-propan-2-ylamino]-6-fluoro-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 549.09 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2-chlorobenzoyl)-propan-2-ylamino]-6-fluoro-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 56942757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).