6-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-2-carbamoyl-3-pyridinyl]amino]-2-methylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C21H25F3N6O5 — CID 131734336

IUPAC6-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-2-carbamoyl-3-pyridinyl]amino]-2-methylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)ccc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N6O3.C2HF3O2/c1-10-12(19(27)28)6-7-16(23-10)25-15-8-11(9-22-17(15)18(21)26)24-14-5-3-2-4-13(14)20;3-2(4,5)1(6)7/h6-9,13-14,24H,2-5,20H2,1H3,(H2,21,26)(H,23,25)(H,27,28);(H,6,7)/t13-,14+;/m0./s1
InChIKeyOVWQQZMUIYMFDN-LMRHVHIWSA-N
MW498.46 g/mol
LogP2.64
Rot. Bonds6

About 6-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-2-carbamoyl-3-pyridinyl]amino]-2-methylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

6-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-2-carbamoyl-3-pyridinyl]amino]-2-methylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 131734336) has the molecular formula C21H25F3N6O5 and a molecular weight of 498.46 g/mol. Its IUPAC name is 6-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-2-carbamoyl-3-pyridinyl]amino]-2-methylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-2-carbamoyl-3-pyridinyl]amino]-2-methylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID131734336
Molecular FormulaC21H25F3N6O5
Molecular Weight498.46 g/mol
Exact Mass498.18
IUPAC Name6-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-2-carbamoyl-3-pyridinyl]amino]-2-methylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)ccc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N6O3.C2HF3O2/c1-10-12(19(27)28)6-7-16(23-10)25-15-8-11(9-22-17(15)18(21)26)24-14-5-3-2-4-13(14)20;3-2(4,5)1(6)7/h6-9,13-14,24H,2-5,20H2,1H3,(H2,21,26)(H,23,25)(H,27,28);(H,6,7)/t13-,14+;/m0./s1
InChIKeyOVWQQZMUIYMFDN-LMRHVHIWSA-N
XLogP2.64
TPSA193.55 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.46
LogP ≤ 52.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 6-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-2-carbamoyl-3-pyridinyl]amino]-2-methylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

Pf-04991532
CID 46181428
Pteroic Acid
CID 135398749
N10-(Trifluoroacetyl)pteroic acid
CID 135405262
5-{[(1R,2S)-2-aminocyclohexyl]amino}-3-[(4,6-dimethylpyridin-2-yl)amino]pyridine-2-carboxamide
CID 71533675
5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(trifluoromethyl)pyridin-2-yl]amino]pyridine-2-carboxamide
CID 71547586
5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(2-hydroxy-2-methylpropyl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide
CID 118733352
5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(3-hydroxy-3-methylbutyl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide
CID 118733358
5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(2-hydroxypropan-2-yl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide
CID 71547911
Brd5529
CID 83288403
Homopteroic acid
CID 135454060
6-(Ethyl(8-ethyl-7-oxo-5-(trifluoromethyl)-7,8-dihydro-1,8-naphthyridin-2-yl)amino)nicotinic acid
CID 49865443
4-(5-Allyl-6-methyl-2-(pyrazin-2-yl)pyrimidin-4-ylamino)benzoic acid
CID 54581119

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-2-carbamoyl-3-pyridinyl]amino]-2-methylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-2-carbamoyl-3-pyridinyl]amino]-2-methylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 131734336) is 6-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-2-carbamoyl-3-pyridinyl]amino]-2-methylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-2-carbamoyl-3-pyridinyl]amino]-2-methylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-2-carbamoyl-3-pyridinyl]amino]-2-methylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)ccc1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-2-carbamoyl-3-pyridinyl]amino]-2-methylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OVWQQZMUIYMFDN-LMRHVHIWSA-N. The full InChI is InChI=1S/C19H24N6O3.C2HF3O2/c1-10-12(19(27)28)6-7-16(23-10)25-15-8-11(9-22-17(15)18(21)26)24-14-5-3-2-4-13(14)20;3-2(4,5)1(6)7/h6-9,13-14,24H,2-5,20H2,1H3,(H2,21,26)(H,23,25)(H,27,28);(H,6,7)/t13-,14+;/m0./s1.
What are the key properties of 6-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-2-carbamoyl-3-pyridinyl]amino]-2-methylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
6-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-2-carbamoyl-3-pyridinyl]amino]-2-methylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 498.46 g/mol, XLogP of 2.64, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-2-carbamoyl-3-pyridinyl]amino]-2-methylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131734336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).