4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[[3-imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propylidene]amino]butanenitrile

C23H23ClFN9O — CID 123248880

IUPAC4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[[3-imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propylidene]amino]butanenitrile
SMILES[H]/N=C/C(/C=N/C(CC#N)CN1CCN(C(=O)c2ncc(Cl)cc2F)CC1)c1ncnc2[nH]ccc12
InChIInChI=1S/C23H23ClFN9O/c24-16-9-19(25)21(30-12-16)23(35)34-7-5-33(6-8-34)13-17(1-3-26)29-11-15(10-27)20-18-2-4-28-22(18)32-14-31-20/h2,4,9-12,14-15,17,27H,1,5-8,13H2,(H,28,31,32)/b27-10+,29-11+
InChIKeyMEAUOPOOXMEKLL-XTWBLABGSA-N
MW495.95 g/mol
LogP2.69
Rot. Bonds8

About 4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[[3-imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propylidene]amino]butanenitrile

4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[[3-imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propylidene]amino]butanenitrile (PubChem CID 123248880) has the molecular formula C23H23ClFN9O and a molecular weight of 495.95 g/mol. Its IUPAC name is 4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[[3-imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propylidene]amino]butanenitrile.

Molecular Properties

Compound Name4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[[3-imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propylidene]amino]butanenitrile
PubChem CID123248880
Molecular FormulaC23H23ClFN9O
Molecular Weight495.95 g/mol
Exact Mass495.17
IUPAC Name4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[[3-imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propylidene]amino]butanenitrile
SMILES[H]/N=C/C(/C=N/C(CC#N)CN1CCN(C(=O)c2ncc(Cl)cc2F)CC1)c1ncnc2[nH]ccc12
InChIInChI=1S/C23H23ClFN9O/c24-16-9-19(25)21(30-12-16)23(35)34-7-5-33(6-8-34)13-17(1-3-26)29-11-15(10-27)20-18-2-4-28-22(18)32-14-31-20/h2,4,9-12,14-15,17,27H,1,5-8,13H2,(H,28,31,32)/b27-10+,29-11+
InChIKeyMEAUOPOOXMEKLL-XTWBLABGSA-N
XLogP2.69
TPSA138.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.95
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[[3-imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propylidene]amino]butanenitrile with MolForge

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Related Compounds

N~2~-[2-(5-Chloro-1h-Pyrrolo[2,3-B]pyridin-3-Yl)-5-Fluoropyrimidin-4-Yl]-N,N-Dimethyl-L-Alaninamide
CID 57598054
(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 67969330
4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 59292007
4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 73051812
4-[(2S,4S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 118445978
JAK1 inhibitor 38a
CID 155757100
4-[[(2R,4R)-1-[(4-chlorophenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 162659181
3-[4-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-1-[1-[[2-(trifluoromethyl)-4-pyrimidinyl]carbonyl]-4-piperidinyl]-3-azetidineacetonitrile
CID 67391950
4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-methylpiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 122182159
4-chloro-1-[(1R)-1-[(3S,4S)-3-fluoropiperidin-4-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide
CID 162649162
4-chloro-1-[(1R)-1-[(3R,4R)-3-fluoropiperidin-4-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide
CID 162651218
4-chloro-1-[(1S)-1-[(3S,4R)-3-fluoropiperidin-4-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide
CID 162658279

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[[3-imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propylidene]amino]butanenitrile?
The IUPAC name of 4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[[3-imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propylidene]amino]butanenitrile (CID 123248880) is 4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[[3-imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propylidene]amino]butanenitrile.
What is the SMILES notation for 4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[[3-imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propylidene]amino]butanenitrile?
The canonical SMILES for 4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[[3-imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propylidene]amino]butanenitrile is [H]/N=C/C(/C=N/C(CC#N)CN1CCN(C(=O)c2ncc(Cl)cc2F)CC1)c1ncnc2[nH]ccc12.
What is the InChIKey of 4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[[3-imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propylidene]amino]butanenitrile?
The InChIKey is MEAUOPOOXMEKLL-XTWBLABGSA-N. The full InChI is InChI=1S/C23H23ClFN9O/c24-16-9-19(25)21(30-12-16)23(35)34-7-5-33(6-8-34)13-17(1-3-26)29-11-15(10-27)20-18-2-4-28-22(18)32-14-31-20/h2,4,9-12,14-15,17,27H,1,5-8,13H2,(H,28,31,32)/b27-10+,29-11+.
What are the key properties of 4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[[3-imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propylidene]amino]butanenitrile?
4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[[3-imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propylidene]amino]butanenitrile has a molecular weight of 495.95 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[[3-imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propylidene]amino]butanenitrile is sourced from PubChem (CID 123248880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).