(1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C31H26F3N7O5 — CID 67128150

IUPAC(1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)c1ccc(C(=O)Nc2cc(Nc3cc(C(F)(F)F)ccn3)nc(-c3ccnc(N4C[C@@H]5C[C@H]4CN5C(=O)O)c3)c2)cc1
InChIInChI=1S/C31H26F3N7O5/c1-46-29(43)18-4-2-17(3-5-18)28(42)37-21-12-24(38-26(13-21)39-25-11-20(7-9-35-25)31(32,33)34)19-6-8-36-27(10-19)40-15-23-14-22(40)16-41(23)30(44)45/h2-13,22-23H,14-16H2,1H3,(H,44,45)(H2,35,37,38,39,42)/t22-,23-/m0/s1
InChIKeyDLFMNAYFVCFGGX-GOTSBHOMSA-N
MW633.59 g/mol
LogP5.28
Rot. Bonds7

About (1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 67128150) has the molecular formula C31H26F3N7O5 and a molecular weight of 633.59 g/mol. Its IUPAC name is (1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID67128150
Molecular FormulaC31H26F3N7O5
Molecular Weight633.59 g/mol
Exact Mass633.19
IUPAC Name(1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)c1ccc(C(=O)Nc2cc(Nc3cc(C(F)(F)F)ccn3)nc(-c3ccnc(N4C[C@@H]5C[C@H]4CN5C(=O)O)c3)c2)cc1
InChIInChI=1S/C31H26F3N7O5/c1-46-29(43)18-4-2-17(3-5-18)28(42)37-21-12-24(38-26(13-21)39-25-11-20(7-9-35-25)31(32,33)34)19-6-8-36-27(10-19)40-15-23-14-22(40)16-41(23)30(44)45/h2-13,22-23H,14-16H2,1H3,(H,44,45)(H2,35,37,38,39,42)/t22-,23-/m0/s1
InChIKeyDLFMNAYFVCFGGX-GOTSBHOMSA-N
XLogP5.28
TPSA149.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.59
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 67128150) is (1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is COC(=O)c1ccc(C(=O)Nc2cc(Nc3cc(C(F)(F)F)ccn3)nc(-c3ccnc(N4C[C@@H]5C[C@H]4CN5C(=O)O)c3)c2)cc1.
What is the InChIKey of (1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is DLFMNAYFVCFGGX-GOTSBHOMSA-N. The full InChI is InChI=1S/C31H26F3N7O5/c1-46-29(43)18-4-2-17(3-5-18)28(42)37-21-12-24(38-26(13-21)39-25-11-20(7-9-35-25)31(32,33)34)19-6-8-36-27(10-19)40-15-23-14-22(40)16-41(23)30(44)45/h2-13,22-23H,14-16H2,1H3,(H,44,45)(H2,35,37,38,39,42)/t22-,23-/m0/s1.
What are the key properties of (1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 633.59 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 67128150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).