3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid

C19H26ClN3O2 — CID 68963293

IUPAC3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc(N[C@@H]2CCN(CC3CCCCC3)C2)c(Cl)c1
InChIInChI=1S/C19H26ClN3O2/c20-17-10-15(6-7-18(24)25)11-21-19(17)22-16-8-9-23(13-16)12-14-4-2-1-3-5-14/h6-7,10-11,14,16H,1-5,8-9,12-13H2,(H,21,22)(H,24,25)/t16-/m1/s1
InChIKeyHGYMRWYCIDWUFQ-MRXNPFEDSA-N
MW363.89 g/mol
LogP3.90
Rot. Bonds6

About 3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid

3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 68963293) has the molecular formula C19H26ClN3O2 and a molecular weight of 363.89 g/mol. Its IUPAC name is 3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID68963293
Molecular FormulaC19H26ClN3O2
Molecular Weight363.89 g/mol
Exact Mass363.17
IUPAC Name3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc(N[C@@H]2CCN(CC3CCCCC3)C2)c(Cl)c1
InChIInChI=1S/C19H26ClN3O2/c20-17-10-15(6-7-18(24)25)11-21-19(17)22-16-8-9-23(13-16)12-14-4-2-1-3-5-14/h6-7,10-11,14,16H,1-5,8-9,12-13H2,(H,21,22)(H,24,25)/t16-/m1/s1
InChIKeyHGYMRWYCIDWUFQ-MRXNPFEDSA-N
XLogP3.90
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[5-chloro-6-[[1-(3-methylbut-2-enyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 69349971
ethyl 3-[5-chloro-6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate
CID 90728569
(Z)-3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
CID 68961945
(E)-3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 86603839
ethyl 3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
CID 91277565
(E)-3-[5-chloro-6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid
CID 68964760
(E)-3-[2-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methylpyrimidin-5-yl]prop-2-enoic acid
CID 69340346
(E)-3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68961913
3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91171302
3-[6-[(4-tert-butylcyclohexyl)amino]-5-chloro-3-pyridinyl]prop-2-enoic acid
CID 68964926
3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 90979276
ethyl (E)-3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
CID 86603739

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid (CID 68963293) is 3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid is O=C(O)C=Cc1cnc(N[C@@H]2CCN(CC3CCCCC3)C2)c(Cl)c1.
What is the InChIKey of 3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is HGYMRWYCIDWUFQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H26ClN3O2/c20-17-10-15(6-7-18(24)25)11-21-19(17)22-16-8-9-23(13-16)12-14-4-2-1-3-5-14/h6-7,10-11,14,16H,1-5,8-9,12-13H2,(H,21,22)(H,24,25)/t16-/m1/s1.
What are the key properties of 3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid?
3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 363.89 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 68963293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).