3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide

C22H21ClFN7OS — CID 67285863

IUPAC3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide
SMILESO=C(Nc1ccsc1)N1CCCC(CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C22H21ClFN7OS/c23-14-6-16-17(9-27-19(16)26-8-14)20-28-10-18(24)21(30-20)25-7-13-2-1-4-31(11-13)22(32)29-15-3-5-33-12-15/h3,5-6,8-10,12-13H,1-2,4,7,11H2,(H,26,27)(H,29,32)(H,25,28,30)
InChIKeyPWMKKEWHRUUGNO-UHFFFAOYSA-N
MW485.98 g/mol
LogP5.23
Rot. Bonds5

About 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide

3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide (PubChem CID 67285863) has the molecular formula C22H21ClFN7OS and a molecular weight of 485.98 g/mol. Its IUPAC name is 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide
PubChem CID67285863
Molecular FormulaC22H21ClFN7OS
Molecular Weight485.98 g/mol
Exact Mass485.12
IUPAC Name3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide
SMILESO=C(Nc1ccsc1)N1CCCC(CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C22H21ClFN7OS/c23-14-6-16-17(9-27-19(16)26-8-14)20-28-10-18(24)21(30-20)25-7-13-2-1-4-31(11-13)22(32)29-15-3-5-33-12-15/h3,5-6,8-10,12-13H,1-2,4,7,11H2,(H,26,27)(H,29,32)(H,25,28,30)
InChIKeyPWMKKEWHRUUGNO-UHFFFAOYSA-N
XLogP5.23
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.98
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide with MolForge

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Related Compounds

(3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-phenylpiperidine-1-carboxamide
CID 134361207
[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-cyclohexylmethanone
CID 67285493
[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone
CID 90161799
(4-hydroxyphenyl) 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 134358913
2-fluoroethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 88548742
cis-(1S,3R)-3-[(3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]cyclopentane-1-carboxylic acid
CID 90150798
2-methoxyethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 67284930
1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-cyclopentylethanone;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 158806838
1-[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-(1-hydroxyethoxy)ethanone
CID 126687049
(3R)-3-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N-phenylpiperidine-1-carboxamide
CID 122518789
2-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanol
CID 67285971
2-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-oxobutanoic acid
CID 135236443

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide?
The IUPAC name of 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide (CID 67285863) is 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide.
What is the SMILES notation for 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide?
The canonical SMILES for 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide is O=C(Nc1ccsc1)N1CCCC(CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.
What is the InChIKey of 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide?
The InChIKey is PWMKKEWHRUUGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN7OS/c23-14-6-16-17(9-27-19(16)26-8-14)20-28-10-18(24)21(30-20)25-7-13-2-1-4-31(11-13)22(32)29-15-3-5-33-12-15/h3,5-6,8-10,12-13H,1-2,4,7,11H2,(H,26,27)(H,29,32)(H,25,28,30).
What are the key properties of 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide?
3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide has a molecular weight of 485.98 g/mol, XLogP of 5.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide is sourced from PubChem (CID 67285863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).