(E)-3-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]prop-2-enamide

C20H24ClFN6O — CID 137176803

IUPAC(E)-3-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESN#C[C@H]1C[C@@H](N2CCC2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H24ClFN6O/c21-16-4-2-13(9-17(16)22)27-19(24)15(20(25)29)11-26-18-5-3-14(8-12(18)10-23)28-6-1-7-28/h2,4,9,11-12,14,18,26H,1,3,5-8H2,(H2,24,27)(H2,25,29)/b15-11+/t12-,14+,18+/m1/s1
InChIKeyVDUSZDBRABACCX-CREVELESSA-N
MW418.90 g/mol
LogP2.19
Rot. Bonds6

About (E)-3-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]prop-2-enamide

(E)-3-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]prop-2-enamide (PubChem CID 137176803) has the molecular formula C20H24ClFN6O and a molecular weight of 418.90 g/mol. Its IUPAC name is (E)-3-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]prop-2-enamide
PubChem CID137176803
Molecular FormulaC20H24ClFN6O
Molecular Weight418.90 g/mol
Exact Mass418.17
IUPAC Name(E)-3-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESN#C[C@H]1C[C@@H](N2CCC2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H24ClFN6O/c21-16-4-2-13(9-17(16)22)27-19(24)15(20(25)29)11-26-18-5-3-14(8-12(18)10-23)28-6-1-7-28/h2,4,9,11-12,14,18,26H,1,3,5-8H2,(H2,24,27)(H2,25,29)/b15-11+/t12-,14+,18+/m1/s1
InChIKeyVDUSZDBRABACCX-CREVELESSA-N
XLogP2.19
TPSA120.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)-3-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]prop-2-enamide (CID 137176803) is (E)-3-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]prop-2-enamide is N#C[C@H]1C[C@@H](N2CCC2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(Cl)c(F)c1.
What is the InChIKey of (E)-3-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]prop-2-enamide?
The InChIKey is VDUSZDBRABACCX-CREVELESSA-N. The full InChI is InChI=1S/C20H24ClFN6O/c21-16-4-2-13(9-17(16)22)27-19(24)15(20(25)29)11-26-18-5-3-14(8-12(18)10-23)28-6-1-7-28/h2,4,9,11-12,14,18,26H,1,3,5-8H2,(H2,24,27)(H2,25,29)/b15-11+/t12-,14+,18+/m1/s1.
What are the key properties of (E)-3-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]prop-2-enamide has a molecular weight of 418.90 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).