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

C25H36ClFN4O3 — CID 86603698

IUPAC(Z)-3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(NOC1CCCCO1)/C(F)=C/c1cnc(N[C@@H]2CCCN(CC3CCCCC3)C2)c(Cl)c1
InChIInChI=1S/C25H36ClFN4O3/c26-21-13-19(14-22(27)25(32)30-34-23-10-4-5-12-33-23)15-28-24(21)29-20-9-6-11-31(17-20)16-18-7-2-1-3-8-18/h13-15,18,20,23H,1-12,16-17H2,(H,28,29)(H,30,32)/b22-14-/t20-,23?/m1/s1
InChIKeyPCMUSPONCXNACH-DIAZZYASSA-N
MW495.04 g/mol
LogP5.08
Rot. Bonds8

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

(Z)-3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 86603698) has the molecular formula C25H36ClFN4O3 and a molecular weight of 495.04 g/mol. Its IUPAC name is (Z)-3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)piperidin-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-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID86603698
Molecular FormulaC25H36ClFN4O3
Molecular Weight495.04 g/mol
Exact Mass494.25
IUPAC Name(Z)-3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(NOC1CCCCO1)/C(F)=C/c1cnc(N[C@@H]2CCCN(CC3CCCCC3)C2)c(Cl)c1
InChIInChI=1S/C25H36ClFN4O3/c26-21-13-19(14-22(27)25(32)30-34-23-10-4-5-12-33-23)15-28-24(21)29-20-9-6-11-31(17-20)16-18-7-2-1-3-8-18/h13-15,18,20,23H,1-12,16-17H2,(H,28,29)(H,30,32)/b22-14-/t20-,23?/m1/s1
InChIKeyPCMUSPONCXNACH-DIAZZYASSA-N
XLogP5.08
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.04
LogP ≤ 55.08
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-(cyclohexylmethyl)piperidin-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-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-(oxan-2-yloxy)prop-2-enamide (CID 86603698) is (Z)-3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)piperidin-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-(cyclohexylmethyl)piperidin-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-(cyclohexylmethyl)piperidin-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]2CCCN(CC3CCCCC3)C2)c(Cl)c1.
What is the InChIKey of (Z)-3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is PCMUSPONCXNACH-DIAZZYASSA-N. The full InChI is InChI=1S/C25H36ClFN4O3/c26-21-13-19(14-22(27)25(32)30-34-23-10-4-5-12-33-23)15-28-24(21)29-20-9-6-11-31(17-20)16-18-7-2-1-3-8-18/h13-15,18,20,23H,1-12,16-17H2,(H,28,29)(H,30,32)/b22-14-/t20-,23?/m1/s1.
What are the key properties of (Z)-3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-(oxan-2-yloxy)prop-2-enamide?
(Z)-3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 495.04 g/mol, XLogP of 5.08, 8 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-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 86603698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).