N-[5-[(3R)-3-aminocyclopentyl]-4-imino-5-oxopentyl]-4-[[3-[6-(1,1-difluoroethyl)-3-(2,2-difluoroethyl)-2,3-dihydropyridin-5-yl]-3aH-indol-7-yl]amino]-2-ethylbenzamide

C36H42F4N6O2 — CID 166818076

IUPACN-[5-[(3R)-3-aminocyclopentyl]-4-imino-5-oxopentyl]-4-[[3-[6-(1,1-difluoroethyl)-3-(2,2-difluoroethyl)-2,3-dihydropyridin-5-yl]-3aH-indol-7-yl]amino]-2-ethylbenzamide
SMILES[H]/N=C(\CCCNC(=O)c1ccc(NC2=CC=CC3C(C4=CC(CC(F)F)CN=C4C(C)(F)F)=CN=C23)cc1CC)C(=O)C1CC[C@@H](N)C1
InChIInChI=1S/C36H42F4N6O2/c1-3-21-17-24(11-12-25(21)35(48)43-13-5-7-29(42)33(47)22-9-10-23(41)16-22)46-30-8-4-6-26-28(19-44-32(26)30)27-14-20(15-31(37)38)18-45-34(27)36(2,39)40/h4,6,8,11-12,14,17,19-20,22-23,26,31,42,46H,3,5,7,9-10,13,15-16,18,41H2,1-2H3,(H,43,48)/b42-29+/t20?,22?,23-,26?/m1/s1
InChIKeyJPPXHNPSNHUSRG-RLXWKNJISA-N
MW666.76 g/mol
LogP6.60
Rot. Bonds14

About N-[5-[(3R)-3-aminocyclopentyl]-4-imino-5-oxopentyl]-4-[[3-[6-(1,1-difluoroethyl)-3-(2,2-difluoroethyl)-2,3-dihydropyridin-5-yl]-3aH-indol-7-yl]amino]-2-ethylbenzamide

N-[5-[(3R)-3-aminocyclopentyl]-4-imino-5-oxopentyl]-4-[[3-[6-(1,1-difluoroethyl)-3-(2,2-difluoroethyl)-2,3-dihydropyridin-5-yl]-3aH-indol-7-yl]amino]-2-ethylbenzamide (PubChem CID 166818076) has the molecular formula C36H42F4N6O2 and a molecular weight of 666.76 g/mol. Its IUPAC name is N-[5-[(3R)-3-aminocyclopentyl]-4-imino-5-oxopentyl]-4-[[3-[6-(1,1-difluoroethyl)-3-(2,2-difluoroethyl)-2,3-dihydropyridin-5-yl]-3aH-indol-7-yl]amino]-2-ethylbenzamide.

Molecular Properties

Compound NameN-[5-[(3R)-3-aminocyclopentyl]-4-imino-5-oxopentyl]-4-[[3-[6-(1,1-difluoroethyl)-3-(2,2-difluoroethyl)-2,3-dihydropyridin-5-yl]-3aH-indol-7-yl]amino]-2-ethylbenzamide
PubChem CID166818076
Molecular FormulaC36H42F4N6O2
Molecular Weight666.76 g/mol
Exact Mass666.33
IUPAC NameN-[5-[(3R)-3-aminocyclopentyl]-4-imino-5-oxopentyl]-4-[[3-[6-(1,1-difluoroethyl)-3-(2,2-difluoroethyl)-2,3-dihydropyridin-5-yl]-3aH-indol-7-yl]amino]-2-ethylbenzamide
SMILES[H]/N=C(\CCCNC(=O)c1ccc(NC2=CC=CC3C(C4=CC(CC(F)F)CN=C4C(C)(F)F)=CN=C23)cc1CC)C(=O)C1CC[C@@H](N)C1
InChIInChI=1S/C36H42F4N6O2/c1-3-21-17-24(11-12-25(21)35(48)43-13-5-7-29(42)33(47)22-9-10-23(41)16-22)46-30-8-4-6-26-28(19-44-32(26)30)27-14-20(15-31(37)38)18-45-34(27)36(2,39)40/h4,6,8,11-12,14,17,19-20,22-23,26,31,42,46H,3,5,7,9-10,13,15-16,18,41H2,1-2H3,(H,43,48)/b42-29+/t20?,22?,23-,26?/m1/s1
InChIKeyJPPXHNPSNHUSRG-RLXWKNJISA-N
XLogP6.60
TPSA132.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.76
LogP ≤ 56.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3R)-3-aminocyclopentyl]-4-imino-5-oxopentyl]-4-[[3-[6-(1,1-difluoroethyl)-3-(2,2-difluoroethyl)-2,3-dihydropyridin-5-yl]-3aH-indol-7-yl]amino]-2-ethylbenzamide?
The IUPAC name of N-[5-[(3R)-3-aminocyclopentyl]-4-imino-5-oxopentyl]-4-[[3-[6-(1,1-difluoroethyl)-3-(2,2-difluoroethyl)-2,3-dihydropyridin-5-yl]-3aH-indol-7-yl]amino]-2-ethylbenzamide (CID 166818076) is N-[5-[(3R)-3-aminocyclopentyl]-4-imino-5-oxopentyl]-4-[[3-[6-(1,1-difluoroethyl)-3-(2,2-difluoroethyl)-2,3-dihydropyridin-5-yl]-3aH-indol-7-yl]amino]-2-ethylbenzamide.
What is the SMILES notation for N-[5-[(3R)-3-aminocyclopentyl]-4-imino-5-oxopentyl]-4-[[3-[6-(1,1-difluoroethyl)-3-(2,2-difluoroethyl)-2,3-dihydropyridin-5-yl]-3aH-indol-7-yl]amino]-2-ethylbenzamide?
The canonical SMILES for N-[5-[(3R)-3-aminocyclopentyl]-4-imino-5-oxopentyl]-4-[[3-[6-(1,1-difluoroethyl)-3-(2,2-difluoroethyl)-2,3-dihydropyridin-5-yl]-3aH-indol-7-yl]amino]-2-ethylbenzamide is [H]/N=C(\CCCNC(=O)c1ccc(NC2=CC=CC3C(C4=CC(CC(F)F)CN=C4C(C)(F)F)=CN=C23)cc1CC)C(=O)C1CC[C@@H](N)C1.
What is the InChIKey of N-[5-[(3R)-3-aminocyclopentyl]-4-imino-5-oxopentyl]-4-[[3-[6-(1,1-difluoroethyl)-3-(2,2-difluoroethyl)-2,3-dihydropyridin-5-yl]-3aH-indol-7-yl]amino]-2-ethylbenzamide?
The InChIKey is JPPXHNPSNHUSRG-RLXWKNJISA-N. The full InChI is InChI=1S/C36H42F4N6O2/c1-3-21-17-24(11-12-25(21)35(48)43-13-5-7-29(42)33(47)22-9-10-23(41)16-22)46-30-8-4-6-26-28(19-44-32(26)30)27-14-20(15-31(37)38)18-45-34(27)36(2,39)40/h4,6,8,11-12,14,17,19-20,22-23,26,31,42,46H,3,5,7,9-10,13,15-16,18,41H2,1-2H3,(H,43,48)/b42-29+/t20?,22?,23-,26?/m1/s1.
What are the key properties of N-[5-[(3R)-3-aminocyclopentyl]-4-imino-5-oxopentyl]-4-[[3-[6-(1,1-difluoroethyl)-3-(2,2-difluoroethyl)-2,3-dihydropyridin-5-yl]-3aH-indol-7-yl]amino]-2-ethylbenzamide?
N-[5-[(3R)-3-aminocyclopentyl]-4-imino-5-oxopentyl]-4-[[3-[6-(1,1-difluoroethyl)-3-(2,2-difluoroethyl)-2,3-dihydropyridin-5-yl]-3aH-indol-7-yl]amino]-2-ethylbenzamide has a molecular weight of 666.76 g/mol, XLogP of 6.60, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3R)-3-aminocyclopentyl]-4-imino-5-oxopentyl]-4-[[3-[6-(1,1-difluoroethyl)-3-(2,2-difluoroethyl)-2,3-dihydropyridin-5-yl]-3aH-indol-7-yl]amino]-2-ethylbenzamide is sourced from PubChem (CID 166818076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).