(2S,5R,6S,7R)-2-tert-butyl-6-(3-chloro-2-fluorophenyl)-7-(4-chloro-3-fluorophenyl)-7-cyano-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-azaspiro[2.4]heptane-5-carboxamide

C31H35Cl2F2N3O3 — CID 163839746

IUPAC(2S,5R,6S,7R)-2-tert-butyl-6-(3-chloro-2-fluorophenyl)-7-(4-chloro-3-fluorophenyl)-7-cyano-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-azaspiro[2.4]heptane-5-carboxamide
SMILESCC1(C)OC[C@H](CCNC(=O)[C@@H]2NC3(C[C@H]3C(C)(C)C)[C@](C#N)(c3ccc(Cl)c(F)c3)[C@H]2c2cccc(Cl)c2F)O1
InChIInChI=1S/C31H35Cl2F2N3O3/c1-28(2,3)23-14-31(23)30(16-36,17-9-10-20(32)22(34)13-17)24(19-7-6-8-21(33)25(19)35)26(38-31)27(39)37-12-11-18-15-40-29(4,5)41-18/h6-10,13,18,23-24,26,38H,11-12,14-15H2,1-5H3,(H,37,39)/t18-,23-,24-,26+,30+,31?/m0/s1
InChIKeyOKXDMIMUANTXTE-GZXYHRFHSA-N
MW606.54 g/mol
LogP6.25
Rot. Bonds6

About (2S,5R,6S,7R)-2-tert-butyl-6-(3-chloro-2-fluorophenyl)-7-(4-chloro-3-fluorophenyl)-7-cyano-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-azaspiro[2.4]heptane-5-carboxamide

(2S,5R,6S,7R)-2-tert-butyl-6-(3-chloro-2-fluorophenyl)-7-(4-chloro-3-fluorophenyl)-7-cyano-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-azaspiro[2.4]heptane-5-carboxamide (PubChem CID 163839746) has the molecular formula C31H35Cl2F2N3O3 and a molecular weight of 606.54 g/mol. Its IUPAC name is (2S,5R,6S,7R)-2-tert-butyl-6-(3-chloro-2-fluorophenyl)-7-(4-chloro-3-fluorophenyl)-7-cyano-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-azaspiro[2.4]heptane-5-carboxamide.

Molecular Properties

Compound Name(2S,5R,6S,7R)-2-tert-butyl-6-(3-chloro-2-fluorophenyl)-7-(4-chloro-3-fluorophenyl)-7-cyano-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-azaspiro[2.4]heptane-5-carboxamide
PubChem CID163839746
Molecular FormulaC31H35Cl2F2N3O3
Molecular Weight606.54 g/mol
Exact Mass605.20
IUPAC Name(2S,5R,6S,7R)-2-tert-butyl-6-(3-chloro-2-fluorophenyl)-7-(4-chloro-3-fluorophenyl)-7-cyano-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-azaspiro[2.4]heptane-5-carboxamide
SMILESCC1(C)OC[C@H](CCNC(=O)[C@@H]2NC3(C[C@H]3C(C)(C)C)[C@](C#N)(c3ccc(Cl)c(F)c3)[C@H]2c2cccc(Cl)c2F)O1
InChIInChI=1S/C31H35Cl2F2N3O3/c1-28(2,3)23-14-31(23)30(16-36,17-9-10-20(32)22(34)13-17)24(19-7-6-8-21(33)25(19)35)26(38-31)27(39)37-12-11-18-15-40-29(4,5)41-18/h6-10,13,18,23-24,26,38H,11-12,14-15H2,1-5H3,(H,37,39)/t18-,23-,24-,26+,30+,31?/m0/s1
InChIKeyOKXDMIMUANTXTE-GZXYHRFHSA-N
XLogP6.25
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.54
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,5R,6S,7R)-2-tert-butyl-6-(3-chloro-2-fluorophenyl)-7-(4-chloro-3-fluorophenyl)-7-cyano-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-azaspiro[2.4]heptane-5-carboxamide with MolForge

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Related Compounds

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclohexyl-2-hydroxyethyl)-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]pyrrolidine-2-carboxamide
CID 67366242
(1R,2S,3R,8S)-1-amino-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-6,6-dimethyl-3,5,7,8-tetrahydro-2H-pyrrolizine-3-carboxamide
CID 163711759
3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 86640350
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide
CID 129059293
3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-methylphenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 86640375
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2-cyclopropyl-2-methylpropyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide
CID 59249450
tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 67296858
(2S,3S,4S,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylic acid
CID 70941738
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249410
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide
CID 45137580
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(2-cyclohexylethyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 59385503
3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 86653585

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S,7R)-2-tert-butyl-6-(3-chloro-2-fluorophenyl)-7-(4-chloro-3-fluorophenyl)-7-cyano-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-azaspiro[2.4]heptane-5-carboxamide?
The IUPAC name of (2S,5R,6S,7R)-2-tert-butyl-6-(3-chloro-2-fluorophenyl)-7-(4-chloro-3-fluorophenyl)-7-cyano-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-azaspiro[2.4]heptane-5-carboxamide (CID 163839746) is (2S,5R,6S,7R)-2-tert-butyl-6-(3-chloro-2-fluorophenyl)-7-(4-chloro-3-fluorophenyl)-7-cyano-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-azaspiro[2.4]heptane-5-carboxamide.
What is the SMILES notation for (2S,5R,6S,7R)-2-tert-butyl-6-(3-chloro-2-fluorophenyl)-7-(4-chloro-3-fluorophenyl)-7-cyano-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-azaspiro[2.4]heptane-5-carboxamide?
The canonical SMILES for (2S,5R,6S,7R)-2-tert-butyl-6-(3-chloro-2-fluorophenyl)-7-(4-chloro-3-fluorophenyl)-7-cyano-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-azaspiro[2.4]heptane-5-carboxamide is CC1(C)OC[C@H](CCNC(=O)[C@@H]2NC3(C[C@H]3C(C)(C)C)[C@](C#N)(c3ccc(Cl)c(F)c3)[C@H]2c2cccc(Cl)c2F)O1.
What is the InChIKey of (2S,5R,6S,7R)-2-tert-butyl-6-(3-chloro-2-fluorophenyl)-7-(4-chloro-3-fluorophenyl)-7-cyano-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-azaspiro[2.4]heptane-5-carboxamide?
The InChIKey is OKXDMIMUANTXTE-GZXYHRFHSA-N. The full InChI is InChI=1S/C31H35Cl2F2N3O3/c1-28(2,3)23-14-31(23)30(16-36,17-9-10-20(32)22(34)13-17)24(19-7-6-8-21(33)25(19)35)26(38-31)27(39)37-12-11-18-15-40-29(4,5)41-18/h6-10,13,18,23-24,26,38H,11-12,14-15H2,1-5H3,(H,37,39)/t18-,23-,24-,26+,30+,31?/m0/s1.
What are the key properties of (2S,5R,6S,7R)-2-tert-butyl-6-(3-chloro-2-fluorophenyl)-7-(4-chloro-3-fluorophenyl)-7-cyano-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-azaspiro[2.4]heptane-5-carboxamide?
(2S,5R,6S,7R)-2-tert-butyl-6-(3-chloro-2-fluorophenyl)-7-(4-chloro-3-fluorophenyl)-7-cyano-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-azaspiro[2.4]heptane-5-carboxamide has a molecular weight of 606.54 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S,7R)-2-tert-butyl-6-(3-chloro-2-fluorophenyl)-7-(4-chloro-3-fluorophenyl)-7-cyano-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-azaspiro[2.4]heptane-5-carboxamide is sourced from PubChem (CID 163839746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).