6-[[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-ethynylcyclohex-3-ene-1-carboxamide

C19H18ClN7O — CID 123810369

IUPAC6-[[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-ethynylcyclohex-3-ene-1-carboxamide
SMILESC#CC1C=CCC(Nc2c(Cl)cnc3nc(-c4cnn(C)c4)[nH]c23)C1C(N)=O
InChIInChI=1S/C19H18ClN7O/c1-3-10-5-4-6-13(14(10)17(21)28)24-15-12(20)8-22-19-16(15)25-18(26-19)11-7-23-27(2)9-11/h1,4-5,7-10,13-14H,6H2,2H3,(H2,21,28)(H2,22,24,25,26)
InChIKeyCDAVSPPQAQZCKE-UHFFFAOYSA-N
MW395.85 g/mol
LogP2.10
Rot. Bonds4

About 6-[[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-ethynylcyclohex-3-ene-1-carboxamide

6-[[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-ethynylcyclohex-3-ene-1-carboxamide (PubChem CID 123810369) has the molecular formula C19H18ClN7O and a molecular weight of 395.85 g/mol. Its IUPAC name is 6-[[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-ethynylcyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name6-[[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-ethynylcyclohex-3-ene-1-carboxamide
PubChem CID123810369
Molecular FormulaC19H18ClN7O
Molecular Weight395.85 g/mol
Exact Mass395.13
IUPAC Name6-[[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-ethynylcyclohex-3-ene-1-carboxamide
SMILESC#CC1C=CCC(Nc2c(Cl)cnc3nc(-c4cnn(C)c4)[nH]c23)C1C(N)=O
InChIInChI=1S/C19H18ClN7O/c1-3-10-5-4-6-13(14(10)17(21)28)24-15-12(20)8-22-19-16(15)25-18(26-19)11-7-23-27(2)9-11/h1,4-5,7-10,13-14H,6H2,2H3,(H2,21,28)(H2,22,24,25,26)
InChIKeyCDAVSPPQAQZCKE-UHFFFAOYSA-N
XLogP2.10
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3R,4R)-3-[[6-chloro-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 90665978
[(1S,2S,3R,4R)-3-[[6-bromo-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
CID 118643631
(1R,2S,3R)-3-[[6-chloro-2-[4-(morpholin-4-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.0]hex-5-ene-2-carboxamide
CID 118650237
3-[[6-chloro-2-[4-(piperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 123935856
[(1S,2S,3R,4R)-3-[[6-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
CID 118643616
3-[2-[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]butyl]-N,N-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 123414323
[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl] acetate
CID 175138627
(1S,2S,4R)-3-[[6-chloro-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 163769467
6-[[6-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methylcyclohex-3-ene-1-carboxamide
CID 123996013
methyl 2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]acetate
CID 140829764
1-[4-[4-[6-chloro-7-[(1-propan-2-ylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]ethanone
CID 134177207
(1S,3R,4R)-3-[[6-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-N-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 118643720

Frequently Asked Questions

What is the IUPAC name of 6-[[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-ethynylcyclohex-3-ene-1-carboxamide?
The IUPAC name of 6-[[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-ethynylcyclohex-3-ene-1-carboxamide (CID 123810369) is 6-[[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-ethynylcyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 6-[[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-ethynylcyclohex-3-ene-1-carboxamide?
The canonical SMILES for 6-[[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-ethynylcyclohex-3-ene-1-carboxamide is C#CC1C=CCC(Nc2c(Cl)cnc3nc(-c4cnn(C)c4)[nH]c23)C1C(N)=O.
What is the InChIKey of 6-[[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-ethynylcyclohex-3-ene-1-carboxamide?
The InChIKey is CDAVSPPQAQZCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN7O/c1-3-10-5-4-6-13(14(10)17(21)28)24-15-12(20)8-22-19-16(15)25-18(26-19)11-7-23-27(2)9-11/h1,4-5,7-10,13-14H,6H2,2H3,(H2,21,28)(H2,22,24,25,26).
What are the key properties of 6-[[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-ethynylcyclohex-3-ene-1-carboxamide?
6-[[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-ethynylcyclohex-3-ene-1-carboxamide has a molecular weight of 395.85 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-ethynylcyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 123810369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).