2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid

C37H33F2N11O3 — CID 172702868

IUPAC2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid
SMILESC[C@H](Nc1cc(C(=O)NCc2c(C(=O)O)cc(Nc3cnccn3)nc2N[C@@H](C)c2ccc(F)cc2)cc(Nc2cnccn2)n1)c1ccc(F)cc1
InChIInChI=1S/C37H33F2N11O3/c1-21(23-3-7-26(38)8-4-23)45-30-15-25(16-31(47-30)48-33-19-40-11-13-42-33)36(51)44-18-29-28(37(52)53)17-32(49-34-20-41-12-14-43-34)50-35(29)46-22(2)24-5-9-27(39)10-6-24/h3-17,19-22H,18H2,1-2H3,(H,44,51)(H,52,53)(H2,42,45,47,48)(H2,43,46,49,50)/t21-,22-/m0/s1
InChIKeyDETHQGANQKAWAW-VXKWHMMOSA-N
MW717.74 g/mol
LogP6.80
Rot. Bonds14

About 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid

2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid (PubChem CID 172702868) has the molecular formula C37H33F2N11O3 and a molecular weight of 717.74 g/mol. Its IUPAC name is 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid
PubChem CID172702868
Molecular FormulaC37H33F2N11O3
Molecular Weight717.74 g/mol
Exact Mass717.27
IUPAC Name2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid
SMILESC[C@H](Nc1cc(C(=O)NCc2c(C(=O)O)cc(Nc3cnccn3)nc2N[C@@H](C)c2ccc(F)cc2)cc(Nc2cnccn2)n1)c1ccc(F)cc1
InChIInChI=1S/C37H33F2N11O3/c1-21(23-3-7-26(38)8-4-23)45-30-15-25(16-31(47-30)48-33-19-40-11-13-42-33)36(51)44-18-29-28(37(52)53)17-32(49-34-20-41-12-14-43-34)50-35(29)46-22(2)24-5-9-27(39)10-6-24/h3-17,19-22H,18H2,1-2H3,(H,44,51)(H,52,53)(H2,42,45,47,48)(H2,43,46,49,50)/t21-,22-/m0/s1
InChIKeyDETHQGANQKAWAW-VXKWHMMOSA-N
XLogP6.80
TPSA191.86 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500717.74
LogP ≤ 56.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid with MolForge

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Related Compounds

(S)-2-[1-(4-Fluorophenyl)ethylamino]-6-(pyrazin-2-ylamino)isonicotinic acid
CID 46865572
Methyl (S)-2-[1-(4-fluorophenyl)ethylamino]-6-(pyrazin-2-ylamino)isonicotinate
CID 46865574
N-benzyl-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carboxamide
CID 46866028
N-benzyl-2-[1-(4-fluorophenyl)ethylamino]-6-(pyrazin-2-ylamino)pyridine-4-carboxamide
CID 67007007
2-[1-(4-Fluorophenyl)ethylamino]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid
CID 67007516
Methyl 2-[1-(4-fluorophenyl)ethylamino]-6-(pyrazin-2-ylamino)pyridine-4-carboxylate
CID 67007987
2-[1-(4-Fluorophenyl)ethylamino]-3-methyl-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid
CID 67007995
2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-methyl-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid
CID 67007997
2-[(4-Fluorophenyl)methylamino]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid
CID 68031786
(Pyrazin-2-ylamino) 2-[1-(4-fluorophenyl)ethylamino]pyridine-4-carboxylate
CID 89901979
(E)-3-[6-[[4-[[5-(2-fluorophenyl)-3-pyridinyl]carbamoyl]-2-pyridinyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 118064062
N-[4-(1-hydroxycyclohexyl)pyridin-3-yl]-2-[[5-(trifluoromethyl)pyridin-2-yl]amino]pyridine-4-carboxamide
CID 118064418

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid?
The IUPAC name of 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid (CID 172702868) is 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid is C[C@H](Nc1cc(C(=O)NCc2c(C(=O)O)cc(Nc3cnccn3)nc2N[C@@H](C)c2ccc(F)cc2)cc(Nc2cnccn2)n1)c1ccc(F)cc1.
What is the InChIKey of 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid?
The InChIKey is DETHQGANQKAWAW-VXKWHMMOSA-N. The full InChI is InChI=1S/C37H33F2N11O3/c1-21(23-3-7-26(38)8-4-23)45-30-15-25(16-31(47-30)48-33-19-40-11-13-42-33)36(51)44-18-29-28(37(52)53)17-32(49-34-20-41-12-14-43-34)50-35(29)46-22(2)24-5-9-27(39)10-6-24/h3-17,19-22H,18H2,1-2H3,(H,44,51)(H,52,53)(H2,42,45,47,48)(H2,43,46,49,50)/t21-,22-/m0/s1.
What are the key properties of 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid?
2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid has a molecular weight of 717.74 g/mol, XLogP of 6.80, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid is sourced from PubChem (CID 172702868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).