3-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]piperidine-4-carboxamide

C23H27ClFN7O — CID 163545543

IUPAC3-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCNCC1C1CCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CC1
InChIInChI=1S/C23H27ClFN7O/c24-13-7-16-18(10-29-21(16)28-8-13)22-30-11-19(25)23(32-22)31-14-3-1-12(2-4-14)17-9-27-6-5-15(17)20(26)33/h7-8,10-12,14-15,17,27H,1-6,9H2,(H2,26,33)(H,28,29)(H,30,31,32)
InChIKeyFESMOGZQDWYSPC-UHFFFAOYSA-N
MW471.97 g/mol
LogP3.49
Rot. Bonds5

About 3-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]piperidine-4-carboxamide

3-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]piperidine-4-carboxamide (PubChem CID 163545543) has the molecular formula C23H27ClFN7O and a molecular weight of 471.97 g/mol. Its IUPAC name is 3-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name3-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]piperidine-4-carboxamide
PubChem CID163545543
Molecular FormulaC23H27ClFN7O
Molecular Weight471.97 g/mol
Exact Mass471.19
IUPAC Name3-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCNCC1C1CCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CC1
InChIInChI=1S/C23H27ClFN7O/c24-13-7-16-18(10-29-21(16)28-8-13)22-30-11-19(25)23(32-22)31-14-3-1-12(2-4-14)17-9-27-6-5-15(17)20(26)33/h7-8,10-12,14-15,17,27H,1-6,9H2,(H2,26,33)(H,28,29)(H,30,31,32)
InChIKeyFESMOGZQDWYSPC-UHFFFAOYSA-N
XLogP3.49
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]piperidine-4-carboxamide with MolForge

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Related Compounds

3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxylic acid
CID 77385386
cis-(1S,3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 90384014
(3R,4R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 126687142
methyl (2R,3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 121353584
cis-(1R,3S)-1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine
CID 67285707
methyl (2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 90161913
(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
methyl 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylate
CID 67285014
2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanamide;2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanoic acid
CID 159884204
3-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propanamide
CID 160582121
formyl (3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 87527537
3-[(1R,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea
CID 67290515

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]piperidine-4-carboxamide?
The IUPAC name of 3-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]piperidine-4-carboxamide (CID 163545543) is 3-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]piperidine-4-carboxamide.
What is the SMILES notation for 3-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]piperidine-4-carboxamide?
The canonical SMILES for 3-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]piperidine-4-carboxamide is NC(=O)C1CCNCC1C1CCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CC1.
What is the InChIKey of 3-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]piperidine-4-carboxamide?
The InChIKey is FESMOGZQDWYSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN7O/c24-13-7-16-18(10-29-21(16)28-8-13)22-30-11-19(25)23(32-22)31-14-3-1-12(2-4-14)17-9-27-6-5-15(17)20(26)33/h7-8,10-12,14-15,17,27H,1-6,9H2,(H2,26,33)(H,28,29)(H,30,31,32).
What are the key properties of 3-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]piperidine-4-carboxamide?
3-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]piperidine-4-carboxamide has a molecular weight of 471.97 g/mol, XLogP of 3.49, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]piperidine-4-carboxamide is sourced from PubChem (CID 163545543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).