(3S,4R)-N-[[7-(2-cyanoethyl)-4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide

About (3S,4R)-N-[[7-(2-cyanoethyl)-4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide

(3S,4R)-N-[[7-(2-cyanoethyl)-4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide (PubChem CID 57390221) has the molecular formula C31H35F3N4O3 and a molecular weight of 568.64 g/mol. Its IUPAC name is (3S,4R)-N-[[7-(2-cyanoethyl)-4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide.

Molecular Properties

Compound Name	(3S,4R)-N-[[7-(2-cyanoethyl)-4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide
PubChem CID	57390221
Molecular Formula	C31H35F3N4O3
Molecular Weight	568.64 g/mol
Exact Mass	568.27
IUPAC Name	(3S,4R)-N-[[7-(2-cyanoethyl)-4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide
SMILES	COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)ccc(CCC#N)c21
InChI	InChI=1S/C31H35F3N4O3/c1-41-15-3-14-37-18-21(28-26(33)9-5-20(29(28)37)4-2-12-35)19-38(23-7-8-23)30(39)24-17-36-13-11-31(24,40)22-6-10-25(32)27(34)16-22/h5-6,9-10,16,18,23-24,36,40H,2-4,7-8,11,13-15,17,19H2,1H3/t24-,31+/m1/s1
InChIKey	VUCADTGOPRKOHW-XJFCNFDWSA-N
XLogP	4.54
TPSA	90.52 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.64
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[[7-(2-cyanoethyl)-4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide?

The IUPAC name of (3S,4R)-N-[[7-(2-cyanoethyl)-4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide (CID 57390221) is (3S,4R)-N-[[7-(2-cyanoethyl)-4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide.

What is the SMILES notation for (3S,4R)-N-[[7-(2-cyanoethyl)-4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide?

The canonical SMILES for (3S,4R)-N-[[7-(2-cyanoethyl)-4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide is COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)ccc(CCC#N)c21.

What is the InChIKey of (3S,4R)-N-[[7-(2-cyanoethyl)-4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide?

The InChIKey is VUCADTGOPRKOHW-XJFCNFDWSA-N. The full InChI is InChI=1S/C31H35F3N4O3/c1-41-15-3-14-37-18-21(28-26(33)9-5-20(29(28)37)4-2-12-35)19-38(23-7-8-23)30(39)24-17-36-13-11-31(24,40)22-6-10-25(32)27(34)16-22/h5-6,9-10,16,18,23-24,36,40H,2-4,7-8,11,13-15,17,19H2,1H3/t24-,31+/m1/s1.

What are the key properties of (3S,4R)-N-[[7-(2-cyanoethyl)-4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide?

(3S,4R)-N-[[7-(2-cyanoethyl)-4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide has a molecular weight of 568.64 g/mol, XLogP of 4.54, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-[[7-(2-cyanoethyl)-4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 57390221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).