(2S)-2-[[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid

C34H29F3N8O6 — CID 137359036

IUPAC(2S)-2-[[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)c2cc3cc(OCC(F)F)c(N(C(N)=O)[C@@H](Cc4cnc[nH]4)C(=O)O)cc3[nH]2)c1N
InChIInChI=1S/C34H29F3N8O6/c1-17-8-20(51-28-5-3-2-4-22(28)35)6-7-25(17)45-32(38)21(14-42-45)31(46)24-9-18-10-29(50-15-30(36)37)26(12-23(18)43-24)44(34(39)49)27(33(47)48)11-19-13-40-16-41-19/h2-10,12-14,16,27,30,43H,11,15,38H2,1H3,(H2,39,49)(H,40,41)(H,47,48)/t27-/m0/s1
InChIKeyBIKJDAKASFHHFF-MHZLTWQESA-N
MW702.65 g/mol
LogP5.35
Rot. Bonds13

About (2S)-2-[[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 137359036) has the molecular formula C34H29F3N8O6 and a molecular weight of 702.65 g/mol. Its IUPAC name is (2S)-2-[[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID137359036
Molecular FormulaC34H29F3N8O6
Molecular Weight702.65 g/mol
Exact Mass702.22
IUPAC Name(2S)-2-[[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)c2cc3cc(OCC(F)F)c(N(C(N)=O)[C@@H](Cc4cnc[nH]4)C(=O)O)cc3[nH]2)c1N
InChIInChI=1S/C34H29F3N8O6/c1-17-8-20(51-28-5-3-2-4-22(28)35)6-7-25(17)45-32(38)21(14-42-45)31(46)24-9-18-10-29(50-15-30(36)37)26(12-23(18)43-24)44(34(39)49)27(33(47)48)11-19-13-40-16-41-19/h2-10,12-14,16,27,30,43H,11,15,38H2,1H3,(H2,39,49)(H,40,41)(H,47,48)/t27-/m0/s1
InChIKeyBIKJDAKASFHHFF-MHZLTWQESA-N
XLogP5.35
TPSA207.47 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.65
LogP ≤ 55.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 137359036) is (2S)-2-[[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid is Cc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)c2cc3cc(OCC(F)F)c(N(C(N)=O)[C@@H](Cc4cnc[nH]4)C(=O)O)cc3[nH]2)c1N.
What is the InChIKey of (2S)-2-[[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is BIKJDAKASFHHFF-MHZLTWQESA-N. The full InChI is InChI=1S/C34H29F3N8O6/c1-17-8-20(51-28-5-3-2-4-22(28)35)6-7-25(17)45-32(38)21(14-42-45)31(46)24-9-18-10-29(50-15-30(36)37)26(12-23(18)43-24)44(34(39)49)27(33(47)48)11-19-13-40-16-41-19/h2-10,12-14,16,27,30,43H,11,15,38H2,1H3,(H2,39,49)(H,40,41)(H,47,48)/t27-/m0/s1.
What are the key properties of (2S)-2-[[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 702.65 g/mol, XLogP of 5.35, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 137359036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).