(E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]amino]prop-2-enamide

C19H22ClF3N6O — CID 137176771

IUPAC(E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]amino]prop-2-enamide
SMILESN#C[C@H]1C[C@@H](NCC(F)F)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H22ClF3N6O/c20-14-3-1-12(6-15(14)21)29-18(25)13(19(26)30)8-28-16-4-2-11(5-10(16)7-24)27-9-17(22)23/h1,3,6,8,10-11,16-17,27-28H,2,4-5,9H2,(H2,25,29)(H2,26,30)/b13-8+/t10-,11+,16+/m1/s1
InChIKeyMVNUTSYWUYFSRQ-GPQQUDMFSA-N
MW442.87 g/mol
LogP2.34
Rot. Bonds8

About (E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]amino]prop-2-enamide

(E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]amino]prop-2-enamide (PubChem CID 137176771) has the molecular formula C19H22ClF3N6O and a molecular weight of 442.87 g/mol. Its IUPAC name is (E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]amino]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]amino]prop-2-enamide
PubChem CID137176771
Molecular FormulaC19H22ClF3N6O
Molecular Weight442.87 g/mol
Exact Mass442.15
IUPAC Name(E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]amino]prop-2-enamide
SMILESN#C[C@H]1C[C@@H](NCC(F)F)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H22ClF3N6O/c20-14-3-1-12(6-15(14)21)29-18(25)13(19(26)30)8-28-16-4-2-11(5-10(16)7-24)27-9-17(22)23/h1,3,6,8,10-11,16-17,27-28H,2,4-5,9H2,(H2,25,29)(H2,26,30)/b13-8+/t10-,11+,16+/m1/s1
InChIKeyMVNUTSYWUYFSRQ-GPQQUDMFSA-N
XLogP2.34
TPSA129.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.87
LogP ≤ 52.34
H-Bond Donors ≤ 54
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)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]amino]prop-2-enamide?
The IUPAC name of (E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]amino]prop-2-enamide (CID 137176771) is (E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]amino]prop-2-enamide.
What is the SMILES notation for (E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]amino]prop-2-enamide?
The canonical SMILES for (E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]amino]prop-2-enamide is N#C[C@H]1C[C@@H](NCC(F)F)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(Cl)c(F)c1.
What is the InChIKey of (E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]amino]prop-2-enamide?
The InChIKey is MVNUTSYWUYFSRQ-GPQQUDMFSA-N. The full InChI is InChI=1S/C19H22ClF3N6O/c20-14-3-1-12(6-15(14)21)29-18(25)13(19(26)30)8-28-16-4-2-11(5-10(16)7-24)27-9-17(22)23/h1,3,6,8,10-11,16-17,27-28H,2,4-5,9H2,(H2,25,29)(H2,26,30)/b13-8+/t10-,11+,16+/m1/s1.
What are the key properties of (E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]amino]prop-2-enamide?
(E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]amino]prop-2-enamide has a molecular weight of 442.87 g/mol, XLogP of 2.34, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]amino]prop-2-enamide is sourced from PubChem (CID 137176771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).