(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

C24H30FN9O — CID 137307581

IUPAC(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
SMILESCNCC1(N/C=C(C(N)=O)\C(N)=N\c2ccnc(F)c2)CCN(Cc2cccc3ccnn23)CC1
InChIInChI=1S/C24H30FN9O/c1-28-16-24(30-14-20(23(27)35)22(26)32-17-5-9-29-21(25)13-17)7-11-33(12-8-24)15-19-4-2-3-18-6-10-31-34(18)19/h2-6,9-10,13-14,28,30H,7-8,11-12,15-16H2,1H3,(H2,27,35)(H2,26,29,32)/b20-14+
InChIKeyIDRQEQHYVDKWAD-XSFVSMFZSA-N
MW479.56 g/mol
LogP1.07
Rot. Bonds9

About (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

(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 (PubChem CID 137307581) has the molecular formula C24H30FN9O and a molecular weight of 479.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137307581
Molecular FormulaC24H30FN9O
Molecular Weight479.56 g/mol
Exact Mass479.26
IUPAC Name(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
SMILESCNCC1(N/C=C(C(N)=O)\C(N)=N\c2ccnc(F)c2)CCN(Cc2cccc3ccnn23)CC1
InChIInChI=1S/C24H30FN9O/c1-28-16-24(30-14-20(23(27)35)22(26)32-17-5-9-29-21(25)13-17)7-11-33(12-8-24)15-19-4-2-3-18-6-10-31-34(18)19/h2-6,9-10,13-14,28,30H,7-8,11-12,15-16H2,1H3,(H2,27,35)(H2,26,29,32)/b20-14+
InChIKeyIDRQEQHYVDKWAD-XSFVSMFZSA-N
XLogP1.07
TPSA138.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 51.07
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNCC1(N/C=C(C(N)=O)\C(N)=N\c2ccnc(F)c2)CCN(Cc2cccc3ccnn23)CC1.
What is the InChIKey of (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?
The InChIKey is IDRQEQHYVDKWAD-XSFVSMFZSA-N. The full InChI is InChI=1S/C24H30FN9O/c1-28-16-24(30-14-20(23(27)35)22(26)32-17-5-9-29-21(25)13-17)7-11-33(12-8-24)15-19-4-2-3-18-6-10-31-34(18)19/h2-6,9-10,13-14,28,30H,7-8,11-12,15-16H2,1H3,(H2,27,35)(H2,26,29,32)/b20-14+.
What are the key properties of (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?
(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 has a molecular weight of 479.56 g/mol, XLogP of 1.07, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137307581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).