5-chloro-2-fluoro-N-[6-[8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide

C30H32ClFN4O2 — CID 46935392

IUPAC5-chloro-2-fluoro-N-[6-[8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
SMILESO=C(NC1CCc2ccc(C(=O)N3CCC4(CCN(Cc5ccc[nH]5)CC4)C3)cc21)c1cc(Cl)ccc1F
InChIInChI=1S/C30H32ClFN4O2/c31-22-6-7-26(32)25(17-22)28(37)34-27-8-5-20-3-4-21(16-24(20)27)29(38)36-15-11-30(19-36)9-13-35(14-10-30)18-23-2-1-12-33-23/h1-4,6-7,12,16-17,27,33H,5,8-11,13-15,18-19H2,(H,34,37)
InChIKeyDWHJRMYGRMPIIC-UHFFFAOYSA-N
MW535.06 g/mol
LogP5.35
Rot. Bonds5

About 5-chloro-2-fluoro-N-[6-[8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide

5-chloro-2-fluoro-N-[6-[8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide (PubChem CID 46935392) has the molecular formula C30H32ClFN4O2 and a molecular weight of 535.06 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-[6-[8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-[6-[8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
PubChem CID46935392
Molecular FormulaC30H32ClFN4O2
Molecular Weight535.06 g/mol
Exact Mass534.22
IUPAC Name5-chloro-2-fluoro-N-[6-[8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
SMILESO=C(NC1CCc2ccc(C(=O)N3CCC4(CCN(Cc5ccc[nH]5)CC4)C3)cc21)c1cc(Cl)ccc1F
InChIInChI=1S/C30H32ClFN4O2/c31-22-6-7-26(32)25(17-22)28(37)34-27-8-5-20-3-4-21(16-24(20)27)29(38)36-15-11-30(19-36)9-13-35(14-10-30)18-23-2-1-12-33-23/h1-4,6-7,12,16-17,27,33H,5,8-11,13-15,18-19H2,(H,34,37)
InChIKeyDWHJRMYGRMPIIC-UHFFFAOYSA-N
XLogP5.35
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.06
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-[6-[8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
The IUPAC name of 5-chloro-2-fluoro-N-[6-[8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide (CID 46935392) is 5-chloro-2-fluoro-N-[6-[8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-[6-[8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
The canonical SMILES for 5-chloro-2-fluoro-N-[6-[8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide is O=C(NC1CCc2ccc(C(=O)N3CCC4(CCN(Cc5ccc[nH]5)CC4)C3)cc21)c1cc(Cl)ccc1F.
What is the InChIKey of 5-chloro-2-fluoro-N-[6-[8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
The InChIKey is DWHJRMYGRMPIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN4O2/c31-22-6-7-26(32)25(17-22)28(37)34-27-8-5-20-3-4-21(16-24(20)27)29(38)36-15-11-30(19-36)9-13-35(14-10-30)18-23-2-1-12-33-23/h1-4,6-7,12,16-17,27,33H,5,8-11,13-15,18-19H2,(H,34,37).
What are the key properties of 5-chloro-2-fluoro-N-[6-[8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
5-chloro-2-fluoro-N-[6-[8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide has a molecular weight of 535.06 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-[6-[8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide is sourced from PubChem (CID 46935392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).