(8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]-N-[(1R)-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C31H30F2N6O5S — CID 170294950

IUPAC(8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]-N-[(1R)-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1CC2(CN1C(O)CNC(=O)c1ccc3c(c1)-c1ccccc1C3(F)F)OCCO2)c1cc(-c2ncn[nH]2)cs1
InChIInChI=1S/C31H30F2N6O5S/c1-17(25-11-19(14-45-25)27-35-16-36-38-27)37-29(42)24-12-30(43-8-9-44-30)15-39(24)26(40)13-34-28(41)18-6-7-23-21(10-18)20-4-2-3-5-22(20)31(23,32)33/h2-7,10-11,14,16-17,24,26,40H,8-9,12-13,15H2,1H3,(H,34,41)(H,37,42)(H,35,36,38)/t17-,24+,26?/m1/s1
InChIKeyMJZJBRBUIIXZPZ-MSPDIXHASA-N
MW636.68 g/mol
LogP3.40
Rot. Bonds8

About (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]-N-[(1R)-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]-N-[(1R)-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 170294950) has the molecular formula C31H30F2N6O5S and a molecular weight of 636.68 g/mol. Its IUPAC name is (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]-N-[(1R)-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

Compound Name(8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]-N-[(1R)-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID170294950
Molecular FormulaC31H30F2N6O5S
Molecular Weight636.68 g/mol
Exact Mass636.20
IUPAC Name(8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]-N-[(1R)-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1CC2(CN1C(O)CNC(=O)c1ccc3c(c1)-c1ccccc1C3(F)F)OCCO2)c1cc(-c2ncn[nH]2)cs1
InChIInChI=1S/C31H30F2N6O5S/c1-17(25-11-19(14-45-25)27-35-16-36-38-27)37-29(42)24-12-30(43-8-9-44-30)15-39(24)26(40)13-34-28(41)18-6-7-23-21(10-18)20-4-2-3-5-22(20)31(23,32)33/h2-7,10-11,14,16-17,24,26,40H,8-9,12-13,15H2,1H3,(H,34,41)(H,37,42)(H,35,36,38)/t17-,24+,26?/m1/s1
InChIKeyMJZJBRBUIIXZPZ-MSPDIXHASA-N
XLogP3.40
TPSA141.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.68
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]-N-[(1R)-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8S)-N-[(1R)-1-[4-(2-aminopyrimidin-5-yl)thiophen-2-yl]ethyl]-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 169198099
N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(9,9-difluoro-7-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170163784
(8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(9,9-difluoro-7-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 169198834
N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(9,9-difluoro-5-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170165163
(8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[2,2,2-trifluoro-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 174107348
methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]pyrrolidine-2-carboxylate
CID 170293531
(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methyl-4-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 170300458
(1S,3S,5S)-5-(aminomethyl)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 170166452
N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylpyrrolidine-2-carboxamide
CID 170293163
(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 169197530
(2S,4S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-phenylpyrrolidine-2-carboxamide
CID 170164894
(2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide
CID 170165194

Frequently Asked Questions

What is the IUPAC name of (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]-N-[(1R)-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The IUPAC name of (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]-N-[(1R)-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 170294950) is (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]-N-[(1R)-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.
What is the SMILES notation for (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]-N-[(1R)-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The canonical SMILES for (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]-N-[(1R)-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is C[C@@H](NC(=O)[C@@H]1CC2(CN1C(O)CNC(=O)c1ccc3c(c1)-c1ccccc1C3(F)F)OCCO2)c1cc(-c2ncn[nH]2)cs1.
What is the InChIKey of (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]-N-[(1R)-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is MJZJBRBUIIXZPZ-MSPDIXHASA-N. The full InChI is InChI=1S/C31H30F2N6O5S/c1-17(25-11-19(14-45-25)27-35-16-36-38-27)37-29(42)24-12-30(43-8-9-44-30)15-39(24)26(40)13-34-28(41)18-6-7-23-21(10-18)20-4-2-3-5-22(20)31(23,32)33/h2-7,10-11,14,16-17,24,26,40H,8-9,12-13,15H2,1H3,(H,34,41)(H,37,42)(H,35,36,38)/t17-,24+,26?/m1/s1.
What are the key properties of (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]-N-[(1R)-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
(8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]-N-[(1R)-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 636.68 g/mol, XLogP of 3.40, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]-N-[(1R)-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 170294950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).