6-[[(1R,3S)-3-aminocyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid

C19H18F3N5O2 — CID 129182023

IUPAC6-[[(1R,3S)-3-aminocyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid
SMILESN[C@H]1CCC[C@@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)nc(C(=O)O)c2F)C1
InChIInChI=1S/C19H18F3N5O2/c20-8-4-11-12(7-24-15(11)13(21)5-8)17-26-16(19(28)29)14(22)18(27-17)25-10-3-1-2-9(23)6-10/h4-5,7,9-10,24H,1-3,6,23H2,(H,28,29)(H,25,26,27)/t9-,10+/m0/s1
InChIKeyUMHGESWTKPPKRE-VHSXEESVSA-N
MW405.38 g/mol
LogP3.42
Rot. Bonds4

About 6-[[(1R,3S)-3-aminocyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid

6-[[(1R,3S)-3-aminocyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid (PubChem CID 129182023) has the molecular formula C19H18F3N5O2 and a molecular weight of 405.38 g/mol. Its IUPAC name is 6-[[(1R,3S)-3-aminocyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R,3S)-3-aminocyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid
PubChem CID129182023
Molecular FormulaC19H18F3N5O2
Molecular Weight405.38 g/mol
Exact Mass405.14
IUPAC Name6-[[(1R,3S)-3-aminocyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid
SMILESN[C@H]1CCC[C@@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)nc(C(=O)O)c2F)C1
InChIInChI=1S/C19H18F3N5O2/c20-8-4-11-12(7-24-15(11)13(21)5-8)17-26-16(19(28)29)14(22)18(27-17)25-10-3-1-2-9(23)6-10/h4-5,7,9-10,24H,1-3,6,23H2,(H,28,29)(H,25,26,27)/t9-,10+/m0/s1
InChIKeyUMHGESWTKPPKRE-VHSXEESVSA-N
XLogP3.42
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,3S)-3-aminocyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid?
The IUPAC name of 6-[[(1R,3S)-3-aminocyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid (CID 129182023) is 6-[[(1R,3S)-3-aminocyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[[(1R,3S)-3-aminocyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[[(1R,3S)-3-aminocyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid is N[C@H]1CCC[C@@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)nc(C(=O)O)c2F)C1.
What is the InChIKey of 6-[[(1R,3S)-3-aminocyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid?
The InChIKey is UMHGESWTKPPKRE-VHSXEESVSA-N. The full InChI is InChI=1S/C19H18F3N5O2/c20-8-4-11-12(7-24-15(11)13(21)5-8)17-26-16(19(28)29)14(22)18(27-17)25-10-3-1-2-9(23)6-10/h4-5,7,9-10,24H,1-3,6,23H2,(H,28,29)(H,25,26,27)/t9-,10+/m0/s1.
What are the key properties of 6-[[(1R,3S)-3-aminocyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid?
6-[[(1R,3S)-3-aminocyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid has a molecular weight of 405.38 g/mol, XLogP of 3.42, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,3S)-3-aminocyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid is sourced from PubChem (CID 129182023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).