(Z)-3-[5-chloro-6-[[(3R)-1-cyclopentylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-(oxan-2-yloxy)prop-2-enamide

C22H30ClFN4O3 — CID 86603746

IUPAC(Z)-3-[5-chloro-6-[[(3R)-1-cyclopentylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(NOC1CCCCO1)/C(F)=C/c1cnc(N[C@@H]2CCN(C3CCCC3)C2)c(Cl)c1
InChIInChI=1S/C22H30ClFN4O3/c23-18-11-15(12-19(24)22(29)27-31-20-7-3-4-10-30-20)13-25-21(18)26-16-8-9-28(14-16)17-5-1-2-6-17/h11-13,16-17,20H,1-10,14H2,(H,25,26)(H,27,29)/b19-12-/t16-,20?/m1/s1
InChIKeyOEWISWXDPXSWJU-OKOVMNQRSA-N
MW452.96 g/mol
LogP4.05
Rot. Bonds7

About (Z)-3-[5-chloro-6-[[(3R)-1-cyclopentylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-(oxan-2-yloxy)prop-2-enamide

(Z)-3-[5-chloro-6-[[(3R)-1-cyclopentylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 86603746) has the molecular formula C22H30ClFN4O3 and a molecular weight of 452.96 g/mol. Its IUPAC name is (Z)-3-[5-chloro-6-[[(3R)-1-cyclopentylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[5-chloro-6-[[(3R)-1-cyclopentylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID86603746
Molecular FormulaC22H30ClFN4O3
Molecular Weight452.96 g/mol
Exact Mass452.20
IUPAC Name(Z)-3-[5-chloro-6-[[(3R)-1-cyclopentylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(NOC1CCCCO1)/C(F)=C/c1cnc(N[C@@H]2CCN(C3CCCC3)C2)c(Cl)c1
InChIInChI=1S/C22H30ClFN4O3/c23-18-11-15(12-19(24)22(29)27-31-20-7-3-4-10-30-20)13-25-21(18)26-16-8-9-28(14-16)17-5-1-2-6-17/h11-13,16-17,20H,1-10,14H2,(H,25,26)(H,27,29)/b19-12-/t16-,20?/m1/s1
InChIKeyOEWISWXDPXSWJU-OKOVMNQRSA-N
XLogP4.05
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-chloro-6-[[(3R)-1-cyclopentylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (Z)-3-[5-chloro-6-[[(3R)-1-cyclopentylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-(oxan-2-yloxy)prop-2-enamide (CID 86603746) is (Z)-3-[5-chloro-6-[[(3R)-1-cyclopentylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (Z)-3-[5-chloro-6-[[(3R)-1-cyclopentylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (Z)-3-[5-chloro-6-[[(3R)-1-cyclopentylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-(oxan-2-yloxy)prop-2-enamide is O=C(NOC1CCCCO1)/C(F)=C/c1cnc(N[C@@H]2CCN(C3CCCC3)C2)c(Cl)c1.
What is the InChIKey of (Z)-3-[5-chloro-6-[[(3R)-1-cyclopentylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is OEWISWXDPXSWJU-OKOVMNQRSA-N. The full InChI is InChI=1S/C22H30ClFN4O3/c23-18-11-15(12-19(24)22(29)27-31-20-7-3-4-10-30-20)13-25-21(18)26-16-8-9-28(14-16)17-5-1-2-6-17/h11-13,16-17,20H,1-10,14H2,(H,25,26)(H,27,29)/b19-12-/t16-,20?/m1/s1.
What are the key properties of (Z)-3-[5-chloro-6-[[(3R)-1-cyclopentylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-(oxan-2-yloxy)prop-2-enamide?
(Z)-3-[5-chloro-6-[[(3R)-1-cyclopentylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 452.96 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-chloro-6-[[(3R)-1-cyclopentylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 86603746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).