tert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]-(2,2,2-trifluoroethyl)amino]ethyl]carbamate

C34H46F4N6O5 — CID 167306156

IUPACtert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]-(2,2,2-trifluoroethyl)amino]ethyl]carbamate
SMILESCC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)N(CCNC(=O)OC(C)(C)C)CC(F)(F)F)cc1F)C(C1CC1)C1CC1
InChIInChI=1S/C34H46F4N6O5/c1-19(2)44-26(13-14-40-44)29(45)42-28(27(21-7-8-21)22-9-10-22)30(46)41-25-12-11-23(17-24(25)35)20(3)31(47)43(18-34(36,37)38)16-15-39-32(48)49-33(4,5)6/h11-14,17,19-22,27-28H,7-10,15-16,18H2,1-6H3,(H,39,48)(H,41,46)(H,42,45)/t20-,28-/m0/s1
InChIKeyYFNRKMLWXFCZHN-MMTVBGGISA-N
MW694.77 g/mol
LogP5.80
Rot. Bonds14

About tert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]-(2,2,2-trifluoroethyl)amino]ethyl]carbamate

tert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]-(2,2,2-trifluoroethyl)amino]ethyl]carbamate (PubChem CID 167306156) has the molecular formula C34H46F4N6O5 and a molecular weight of 694.77 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]-(2,2,2-trifluoroethyl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]-(2,2,2-trifluoroethyl)amino]ethyl]carbamate
PubChem CID167306156
Molecular FormulaC34H46F4N6O5
Molecular Weight694.77 g/mol
Exact Mass694.35
IUPAC Nametert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]-(2,2,2-trifluoroethyl)amino]ethyl]carbamate
SMILESCC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)N(CCNC(=O)OC(C)(C)C)CC(F)(F)F)cc1F)C(C1CC1)C1CC1
InChIInChI=1S/C34H46F4N6O5/c1-19(2)44-26(13-14-40-44)29(45)42-28(27(21-7-8-21)22-9-10-22)30(46)41-25-12-11-23(17-24(25)35)20(3)31(47)43(18-34(36,37)38)16-15-39-32(48)49-33(4,5)6/h11-14,17,19-22,27-28H,7-10,15-16,18H2,1-6H3,(H,39,48)(H,41,46)(H,42,45)/t20-,28-/m0/s1
InChIKeyYFNRKMLWXFCZHN-MMTVBGGISA-N
XLogP5.80
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.77
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]-(2,2,2-trifluoroethyl)amino]ethyl]carbamate with MolForge

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Related Compounds

IL-17 modulator 4
CID 153616520
IL-17A antagonist 1
CID 121499148
N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 156779387
N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 156779416
5F-3,5-Ab-pfuppyca
CID 125181307
US20230286943, Example 20
CID 162362242
US20230286943, Example 2
CID 166871993
Sdccgsbi-0117374.P001
CID 24817204
N-[(2S)-1-[4-(dimethylcarbamoyl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 168293121
US20230286943, Example 26
CID 162362244
US20230286943, Example 21
CID 162362290
US20230286943, Example 1
CID 166871730

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]-(2,2,2-trifluoroethyl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]-(2,2,2-trifluoroethyl)amino]ethyl]carbamate (CID 167306156) is tert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]-(2,2,2-trifluoroethyl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]-(2,2,2-trifluoroethyl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]-(2,2,2-trifluoroethyl)amino]ethyl]carbamate is CC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)N(CCNC(=O)OC(C)(C)C)CC(F)(F)F)cc1F)C(C1CC1)C1CC1.
What is the InChIKey of tert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]-(2,2,2-trifluoroethyl)amino]ethyl]carbamate?
The InChIKey is YFNRKMLWXFCZHN-MMTVBGGISA-N. The full InChI is InChI=1S/C34H46F4N6O5/c1-19(2)44-26(13-14-40-44)29(45)42-28(27(21-7-8-21)22-9-10-22)30(46)41-25-12-11-23(17-24(25)35)20(3)31(47)43(18-34(36,37)38)16-15-39-32(48)49-33(4,5)6/h11-14,17,19-22,27-28H,7-10,15-16,18H2,1-6H3,(H,39,48)(H,41,46)(H,42,45)/t20-,28-/m0/s1.
What are the key properties of tert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]-(2,2,2-trifluoroethyl)amino]ethyl]carbamate?
tert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]-(2,2,2-trifluoroethyl)amino]ethyl]carbamate has a molecular weight of 694.77 g/mol, XLogP of 5.80, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]-(2,2,2-trifluoroethyl)amino]ethyl]carbamate is sourced from PubChem (CID 167306156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).