(E)-2-[N'-(4-chloro-2-methylphenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2-difluoro-1-azaspiro[2.2]pentan-1-yl)cyclohexyl]amino]prop-2-enamide

C22H25ClF2N6O — CID 137176691

IUPAC(E)-2-[N'-(4-chloro-2-methylphenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2-difluoro-1-azaspiro[2.2]pentan-1-yl)cyclohexyl]amino]prop-2-enamide
SMILESCc1cc(Cl)ccc1/N=C(N)/C(=C\N[C@H]1CC[C@@H](N2C(F)(F)C23CC3)CC1C#N)C(N)=O
InChIInChI=1S/C22H25ClF2N6O/c1-12-8-14(23)2-4-17(12)30-19(27)16(20(28)32)11-29-18-5-3-15(9-13(18)10-26)31-21(6-7-21)22(31,24)25/h2,4,8,11,13,15,18,29H,3,5-7,9H2,1H3,(H2,27,30)(H2,28,32)/b16-11+/t13?,15-,18+,31?/m1/s1
InChIKeyAEBOIAQRVROUNH-HSCZWORDSA-N
MW462.93 g/mol
LogP3.10
Rot. Bonds6

About (E)-2-[N'-(4-chloro-2-methylphenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2-difluoro-1-azaspiro[2.2]pentan-1-yl)cyclohexyl]amino]prop-2-enamide

(E)-2-[N'-(4-chloro-2-methylphenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2-difluoro-1-azaspiro[2.2]pentan-1-yl)cyclohexyl]amino]prop-2-enamide (PubChem CID 137176691) has the molecular formula C22H25ClF2N6O and a molecular weight of 462.93 g/mol. Its IUPAC name is (E)-2-[N'-(4-chloro-2-methylphenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2-difluoro-1-azaspiro[2.2]pentan-1-yl)cyclohexyl]amino]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-[N'-(4-chloro-2-methylphenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2-difluoro-1-azaspiro[2.2]pentan-1-yl)cyclohexyl]amino]prop-2-enamide
PubChem CID137176691
Molecular FormulaC22H25ClF2N6O
Molecular Weight462.93 g/mol
Exact Mass462.17
IUPAC Name(E)-2-[N'-(4-chloro-2-methylphenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2-difluoro-1-azaspiro[2.2]pentan-1-yl)cyclohexyl]amino]prop-2-enamide
SMILESCc1cc(Cl)ccc1/N=C(N)/C(=C\N[C@H]1CC[C@@H](N2C(F)(F)C23CC3)CC1C#N)C(N)=O
InChIInChI=1S/C22H25ClF2N6O/c1-12-8-14(23)2-4-17(12)30-19(27)16(20(28)32)11-29-18-5-3-15(9-13(18)10-26)31-21(6-7-21)22(31,24)25/h2,4,8,11,13,15,18,29H,3,5-7,9H2,1H3,(H2,27,30)(H2,28,32)/b16-11+/t13?,15-,18+,31?/m1/s1
InChIKeyAEBOIAQRVROUNH-HSCZWORDSA-N
XLogP3.10
TPSA120.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 53.10
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[N'-(4-chloro-2-methylphenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2-difluoro-1-azaspiro[2.2]pentan-1-yl)cyclohexyl]amino]prop-2-enamide?
The IUPAC name of (E)-2-[N'-(4-chloro-2-methylphenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2-difluoro-1-azaspiro[2.2]pentan-1-yl)cyclohexyl]amino]prop-2-enamide (CID 137176691) is (E)-2-[N'-(4-chloro-2-methylphenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2-difluoro-1-azaspiro[2.2]pentan-1-yl)cyclohexyl]amino]prop-2-enamide.
What is the SMILES notation for (E)-2-[N'-(4-chloro-2-methylphenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2-difluoro-1-azaspiro[2.2]pentan-1-yl)cyclohexyl]amino]prop-2-enamide?
The canonical SMILES for (E)-2-[N'-(4-chloro-2-methylphenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2-difluoro-1-azaspiro[2.2]pentan-1-yl)cyclohexyl]amino]prop-2-enamide is Cc1cc(Cl)ccc1/N=C(N)/C(=C\N[C@H]1CC[C@@H](N2C(F)(F)C23CC3)CC1C#N)C(N)=O.
What is the InChIKey of (E)-2-[N'-(4-chloro-2-methylphenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2-difluoro-1-azaspiro[2.2]pentan-1-yl)cyclohexyl]amino]prop-2-enamide?
The InChIKey is AEBOIAQRVROUNH-HSCZWORDSA-N. The full InChI is InChI=1S/C22H25ClF2N6O/c1-12-8-14(23)2-4-17(12)30-19(27)16(20(28)32)11-29-18-5-3-15(9-13(18)10-26)31-21(6-7-21)22(31,24)25/h2,4,8,11,13,15,18,29H,3,5-7,9H2,1H3,(H2,27,30)(H2,28,32)/b16-11+/t13?,15-,18+,31?/m1/s1.
What are the key properties of (E)-2-[N'-(4-chloro-2-methylphenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2-difluoro-1-azaspiro[2.2]pentan-1-yl)cyclohexyl]amino]prop-2-enamide?
(E)-2-[N'-(4-chloro-2-methylphenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2-difluoro-1-azaspiro[2.2]pentan-1-yl)cyclohexyl]amino]prop-2-enamide has a molecular weight of 462.93 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[N'-(4-chloro-2-methylphenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2-difluoro-1-azaspiro[2.2]pentan-1-yl)cyclohexyl]amino]prop-2-enamide is sourced from PubChem (CID 137176691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).