(E)-3-[[4-(cyanomethyl)-1-(imidazo[1,2-a]pyridin-2-ylmethyl)piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide

C24H26FN9O — CID 137307702

IUPAC(E)-3-[[4-(cyanomethyl)-1-(imidazo[1,2-a]pyridin-2-ylmethyl)piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
SMILESN#CCC1(N/C=C(C(N)=O)\C(N)=N\c2ccnc(F)c2)CCN(Cc2cn3ccccc3n2)CC1
InChIInChI=1S/C24H26FN9O/c25-20-13-17(4-9-29-20)32-22(27)19(23(28)35)14-30-24(5-8-26)6-11-33(12-7-24)15-18-16-34-10-2-1-3-21(34)31-18/h1-4,9-10,13-14,16,30H,5-7,11-12,15H2,(H2,28,35)(H2,27,29,32)/b19-14+
InChIKeyQHRANCDVNJLHKJ-XMHGGMMESA-N
MW475.53 g/mol
LogP1.76
Rot. Bonds8

About (E)-3-[[4-(cyanomethyl)-1-(imidazo[1,2-a]pyridin-2-ylmethyl)piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide

(E)-3-[[4-(cyanomethyl)-1-(imidazo[1,2-a]pyridin-2-ylmethyl)piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide (PubChem CID 137307702) has the molecular formula C24H26FN9O and a molecular weight of 475.53 g/mol. Its IUPAC name is (E)-3-[[4-(cyanomethyl)-1-(imidazo[1,2-a]pyridin-2-ylmethyl)piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[4-(cyanomethyl)-1-(imidazo[1,2-a]pyridin-2-ylmethyl)piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
PubChem CID137307702
Molecular FormulaC24H26FN9O
Molecular Weight475.53 g/mol
Exact Mass475.22
IUPAC Name(E)-3-[[4-(cyanomethyl)-1-(imidazo[1,2-a]pyridin-2-ylmethyl)piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
SMILESN#CCC1(N/C=C(C(N)=O)\C(N)=N\c2ccnc(F)c2)CCN(Cc2cn3ccccc3n2)CC1
InChIInChI=1S/C24H26FN9O/c25-20-13-17(4-9-29-20)32-22(27)19(23(28)35)14-30-24(5-8-26)6-11-33(12-7-24)15-18-16-34-10-2-1-3-21(34)31-18/h1-4,9-10,13-14,16,30H,5-7,11-12,15H2,(H2,28,35)(H2,27,29,32)/b19-14+
InChIKeyQHRANCDVNJLHKJ-XMHGGMMESA-N
XLogP1.76
TPSA150.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[[4-(aminomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
CID 137307713
(E)-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]-3-[[4-(methylaminomethyl)-1-(pyrazolo[1,5-a]pyridin-7-ylmethyl)piperidin-4-yl]amino]prop-2-enamide
CID 137307581
(E)-3-[[1-(aminomethyl)-4-(4-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
CID 137307743
(1-aminocyclopropyl)-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 119837365
(E)-3-[[1-(cyanomethyl)-4-(2,2-difluoroethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307681
1-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-methylazepan-4-ol
CID 107408411
N-(2,5-difluorophenyl)-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 134011222
methyl (2S)-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]propanoate
CID 94393972
2-[(3R)-1-[(2-fluoro-4-pyridinyl)methyl]piperidin-3-yl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)acetamide
CID 172890448
ethyl 2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]acetate
CID 134031725
2-(4-fluorophenyl)-1-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 134056686
methyl 3-[[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]methyl]furan-2-carboxylate
CID 134011388

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[4-(cyanomethyl)-1-(imidazo[1,2-a]pyridin-2-ylmethyl)piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[4-(cyanomethyl)-1-(imidazo[1,2-a]pyridin-2-ylmethyl)piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide (CID 137307702) is (E)-3-[[4-(cyanomethyl)-1-(imidazo[1,2-a]pyridin-2-ylmethyl)piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[4-(cyanomethyl)-1-(imidazo[1,2-a]pyridin-2-ylmethyl)piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[4-(cyanomethyl)-1-(imidazo[1,2-a]pyridin-2-ylmethyl)piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide is N#CCC1(N/C=C(C(N)=O)\C(N)=N\c2ccnc(F)c2)CCN(Cc2cn3ccccc3n2)CC1.
What is the InChIKey of (E)-3-[[4-(cyanomethyl)-1-(imidazo[1,2-a]pyridin-2-ylmethyl)piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide?
The InChIKey is QHRANCDVNJLHKJ-XMHGGMMESA-N. The full InChI is InChI=1S/C24H26FN9O/c25-20-13-17(4-9-29-20)32-22(27)19(23(28)35)14-30-24(5-8-26)6-11-33(12-7-24)15-18-16-34-10-2-1-3-21(34)31-18/h1-4,9-10,13-14,16,30H,5-7,11-12,15H2,(H2,28,35)(H2,27,29,32)/b19-14+.
What are the key properties of (E)-3-[[4-(cyanomethyl)-1-(imidazo[1,2-a]pyridin-2-ylmethyl)piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide?
(E)-3-[[4-(cyanomethyl)-1-(imidazo[1,2-a]pyridin-2-ylmethyl)piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide has a molecular weight of 475.53 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[4-(cyanomethyl)-1-(imidazo[1,2-a]pyridin-2-ylmethyl)piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137307702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).