6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(1,2-dihydropyridazin-4-ylamino)-5-fluoropyridine-3-carboxamide

C16H22FN7O — CID 129192233

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(1,2-dihydropyridazin-4-ylamino)-5-fluoropyridine-3-carboxamide
SMILESNC(=O)c1cc(F)c(N[C@@H]2CCCC[C@@H]2N)nc1NC1=CNNC=C1
InChIInChI=1S/C16H22FN7O/c17-11-7-10(14(19)25)15(22-9-5-6-20-21-8-9)24-16(11)23-13-4-2-1-3-12(13)18/h5-8,12-13,20-21H,1-4,18H2,(H2,19,25)(H2,22,23,24)/t12-,13+/m0/s1
InChIKeyXSHHOHJFSDEZAA-QWHCGFSZSA-N
MW347.40 g/mol
LogP0.88
Rot. Bonds5

About 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(1,2-dihydropyridazin-4-ylamino)-5-fluoropyridine-3-carboxamide

6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(1,2-dihydropyridazin-4-ylamino)-5-fluoropyridine-3-carboxamide (PubChem CID 129192233) has the molecular formula C16H22FN7O and a molecular weight of 347.40 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(1,2-dihydropyridazin-4-ylamino)-5-fluoropyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(1,2-dihydropyridazin-4-ylamino)-5-fluoropyridine-3-carboxamide
PubChem CID129192233
Molecular FormulaC16H22FN7O
Molecular Weight347.40 g/mol
Exact Mass347.19
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(1,2-dihydropyridazin-4-ylamino)-5-fluoropyridine-3-carboxamide
SMILESNC(=O)c1cc(F)c(N[C@@H]2CCCC[C@@H]2N)nc1NC1=CNNC=C1
InChIInChI=1S/C16H22FN7O/c17-11-7-10(14(19)25)15(22-9-5-6-20-21-8-9)24-16(11)23-13-4-2-1-3-12(13)18/h5-8,12-13,20-21H,1-4,18H2,(H2,19,25)(H2,22,23,24)/t12-,13+/m0/s1
InChIKeyXSHHOHJFSDEZAA-QWHCGFSZSA-N
XLogP0.88
TPSA130.12 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.40
LogP ≤ 50.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(1,2-dihydropyridazin-4-ylamino)-5-fluoropyridine-3-carboxamide?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(1,2-dihydropyridazin-4-ylamino)-5-fluoropyridine-3-carboxamide (CID 129192233) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(1,2-dihydropyridazin-4-ylamino)-5-fluoropyridine-3-carboxamide.
What is the SMILES notation for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(1,2-dihydropyridazin-4-ylamino)-5-fluoropyridine-3-carboxamide?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(1,2-dihydropyridazin-4-ylamino)-5-fluoropyridine-3-carboxamide is NC(=O)c1cc(F)c(N[C@@H]2CCCC[C@@H]2N)nc1NC1=CNNC=C1.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(1,2-dihydropyridazin-4-ylamino)-5-fluoropyridine-3-carboxamide?
The InChIKey is XSHHOHJFSDEZAA-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H22FN7O/c17-11-7-10(14(19)25)15(22-9-5-6-20-21-8-9)24-16(11)23-13-4-2-1-3-12(13)18/h5-8,12-13,20-21H,1-4,18H2,(H2,19,25)(H2,22,23,24)/t12-,13+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(1,2-dihydropyridazin-4-ylamino)-5-fluoropyridine-3-carboxamide?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(1,2-dihydropyridazin-4-ylamino)-5-fluoropyridine-3-carboxamide has a molecular weight of 347.40 g/mol, XLogP of 0.88, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(1,2-dihydropyridazin-4-ylamino)-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 129192233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).