5-fluoro-3-[5-fluoro-4-[[(3R)-piperidin-3-yl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;sulfane;hydrochloride

C17H20ClF2N5S — CID 158075750

IUPAC5-fluoro-3-[5-fluoro-4-[[(3R)-piperidin-3-yl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;sulfane;hydrochloride
SMILESCl.Fc1cnc2[nH]cc(-c3ncc(F)c(C[C@H]4CCCNC4)n3)c2c1.S
InChIInChI=1S/C17H17F2N5.ClH.H2S/c18-11-5-12-13(8-22-16(12)21-7-11)17-23-9-14(19)15(24-17)4-10-2-1-3-20-6-10;;/h5,7-10,20H,1-4,6H2,(H,21,22);1H;1H2/t10-;;/m1../s1
InChIKeyKGNUMBCBNJHJGT-YQFADDPSSA-N
MW399.90 g/mol
LogP3.37
Rot. Bonds3

About 5-fluoro-3-[5-fluoro-4-[[(3R)-piperidin-3-yl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;sulfane;hydrochloride

5-fluoro-3-[5-fluoro-4-[[(3R)-piperidin-3-yl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;sulfane;hydrochloride (PubChem CID 158075750) has the molecular formula C17H20ClF2N5S and a molecular weight of 399.90 g/mol. Its IUPAC name is 5-fluoro-3-[5-fluoro-4-[[(3R)-piperidin-3-yl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;sulfane;hydrochloride.

Molecular Properties

Compound Name5-fluoro-3-[5-fluoro-4-[[(3R)-piperidin-3-yl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;sulfane;hydrochloride
PubChem CID158075750
Molecular FormulaC17H20ClF2N5S
Molecular Weight399.90 g/mol
Exact Mass399.11
IUPAC Name5-fluoro-3-[5-fluoro-4-[[(3R)-piperidin-3-yl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;sulfane;hydrochloride
SMILESCl.Fc1cnc2[nH]cc(-c3ncc(F)c(C[C@H]4CCCNC4)n3)c2c1.S
InChIInChI=1S/C17H17F2N5.ClH.H2S/c18-11-5-12-13(8-22-16(12)21-7-11)17-23-9-14(19)15(24-17)4-10-2-1-3-20-6-10;;/h5,7-10,20H,1-4,6H2,(H,21,22);1H;1H2/t10-;;/m1../s1
InChIKeyKGNUMBCBNJHJGT-YQFADDPSSA-N
XLogP3.37
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine
CID 159190257
2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidine
CID 135368243
(4S,5S,7R)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-1-oxa-3-azaspiro[4.5]decan-2-one
CID 159035049
5-fluoro-N-(5-fluoro-2-pyridinyl)-4-[[(3R)-piperidin-3-yl]methyl]pyrimidin-2-amine
CID 124988269
trans-(1S,2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol
CID 161306547
(1S,2R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol
CID 161306545
5-[3-(2-ethoxyethoxy)phenyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pentan-2-one
CID 160733089
1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-1-[(3S)-piperidin-3-yl]hydrazine
CID 126687199
ethane;5-fluoro-3-(5-fluoropyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 144524176
(2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxamide
CID 159059369
2-aminoethyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 162500465
(2S,3S)-3-[[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 139575595

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[5-fluoro-4-[[(3R)-piperidin-3-yl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;sulfane;hydrochloride?
The IUPAC name of 5-fluoro-3-[5-fluoro-4-[[(3R)-piperidin-3-yl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;sulfane;hydrochloride (CID 158075750) is 5-fluoro-3-[5-fluoro-4-[[(3R)-piperidin-3-yl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;sulfane;hydrochloride.
What is the SMILES notation for 5-fluoro-3-[5-fluoro-4-[[(3R)-piperidin-3-yl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;sulfane;hydrochloride?
The canonical SMILES for 5-fluoro-3-[5-fluoro-4-[[(3R)-piperidin-3-yl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;sulfane;hydrochloride is Cl.Fc1cnc2[nH]cc(-c3ncc(F)c(C[C@H]4CCCNC4)n3)c2c1.S.
What is the InChIKey of 5-fluoro-3-[5-fluoro-4-[[(3R)-piperidin-3-yl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;sulfane;hydrochloride?
The InChIKey is KGNUMBCBNJHJGT-YQFADDPSSA-N. The full InChI is InChI=1S/C17H17F2N5.ClH.H2S/c18-11-5-12-13(8-22-16(12)21-7-11)17-23-9-14(19)15(24-17)4-10-2-1-3-20-6-10;;/h5,7-10,20H,1-4,6H2,(H,21,22);1H;1H2/t10-;;/m1../s1.
What are the key properties of 5-fluoro-3-[5-fluoro-4-[[(3R)-piperidin-3-yl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;sulfane;hydrochloride?
5-fluoro-3-[5-fluoro-4-[[(3R)-piperidin-3-yl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;sulfane;hydrochloride has a molecular weight of 399.90 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[5-fluoro-4-[[(3R)-piperidin-3-yl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;sulfane;hydrochloride is sourced from PubChem (CID 158075750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).