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

C21H26FN5O2 — CID 137176753

IUPAC(E)-3-[[(1R,4S)-2-cyano-4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESN#CC1C[C@@H](OCC2CC2)CC[C@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1
InChIInChI=1S/C21H26FN5O2/c22-15-3-5-16(6-4-15)27-20(24)18(21(25)28)11-26-19-8-7-17(9-14(19)10-23)29-12-13-1-2-13/h3-6,11,13-14,17,19,26H,1-2,7-9,12H2,(H2,24,27)(H2,25,28)/b18-11+/t14?,17-,19+/m0/s1
InChIKeyDEIMWODALMHNKC-BSXAATRJSA-N
MW399.47 g/mol
LogP2.26
Rot. Bonds8

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

(E)-3-[[(1R,4S)-2-cyano-4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (PubChem CID 137176753) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is (E)-3-[[(1R,4S)-2-cyano-4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1R,4S)-2-cyano-4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
PubChem CID137176753
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Name(E)-3-[[(1R,4S)-2-cyano-4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESN#CC1C[C@@H](OCC2CC2)CC[C@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1
InChIInChI=1S/C21H26FN5O2/c22-15-3-5-16(6-4-15)27-20(24)18(21(25)28)11-26-19-8-7-17(9-14(19)10-23)29-12-13-1-2-13/h3-6,11,13-14,17,19,26H,1-2,7-9,12H2,(H2,24,27)(H2,25,28)/b18-11+/t14?,17-,19+/m0/s1
InChIKeyDEIMWODALMHNKC-BSXAATRJSA-N
XLogP2.26
TPSA126.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.26
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-[[(1R,4S)-2-cyano-4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1R,4S)-2-cyano-4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (CID 137176753) is (E)-3-[[(1R,4S)-2-cyano-4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1R,4S)-2-cyano-4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1R,4S)-2-cyano-4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is N#CC1C[C@@H](OCC2CC2)CC[C@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1.
What is the InChIKey of (E)-3-[[(1R,4S)-2-cyano-4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The InChIKey is DEIMWODALMHNKC-BSXAATRJSA-N. The full InChI is InChI=1S/C21H26FN5O2/c22-15-3-5-16(6-4-15)27-20(24)18(21(25)28)11-26-19-8-7-17(9-14(19)10-23)29-12-13-1-2-13/h3-6,11,13-14,17,19,26H,1-2,7-9,12H2,(H2,24,27)(H2,25,28)/b18-11+/t14?,17-,19+/m0/s1.
What are the key properties of (E)-3-[[(1R,4S)-2-cyano-4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
(E)-3-[[(1R,4S)-2-cyano-4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide has a molecular weight of 399.47 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1R,4S)-2-cyano-4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).