N-[2-[(5-cyano-2-pyridinyl)amino]-3,5-difluorophenyl]-3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enamide

C27H24F2N4O3 — CID 76798411

IUPACN-[2-[(5-cyano-2-pyridinyl)amino]-3,5-difluorophenyl]-3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(C=CC(=O)Nc2cc(F)cc(F)c2Nc2ccc(C#N)cn2)c1OC1CCCC1
InChIInChI=1S/C27H24F2N4O3/c1-35-23-8-4-5-18(27(23)36-20-6-2-3-7-20)10-12-25(34)32-22-14-19(28)13-21(29)26(22)33-24-11-9-17(15-30)16-31-24/h4-5,8-14,16,20H,2-3,6-7H2,1H3,(H,31,33)(H,32,34)
InChIKeyRMEPMYCGBTXEKZ-UHFFFAOYSA-N
MW490.51 g/mol
LogP5.96
Rot. Bonds8

About N-[2-[(5-cyano-2-pyridinyl)amino]-3,5-difluorophenyl]-3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enamide

N-[2-[(5-cyano-2-pyridinyl)amino]-3,5-difluorophenyl]-3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 76798411) has the molecular formula C27H24F2N4O3 and a molecular weight of 490.51 g/mol. Its IUPAC name is N-[2-[(5-cyano-2-pyridinyl)amino]-3,5-difluorophenyl]-3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-[(5-cyano-2-pyridinyl)amino]-3,5-difluorophenyl]-3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enamide
PubChem CID76798411
Molecular FormulaC27H24F2N4O3
Molecular Weight490.51 g/mol
Exact Mass490.18
IUPAC NameN-[2-[(5-cyano-2-pyridinyl)amino]-3,5-difluorophenyl]-3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(C=CC(=O)Nc2cc(F)cc(F)c2Nc2ccc(C#N)cn2)c1OC1CCCC1
InChIInChI=1S/C27H24F2N4O3/c1-35-23-8-4-5-18(27(23)36-20-6-2-3-7-20)10-12-25(34)32-22-14-19(28)13-21(29)26(22)33-24-11-9-17(15-30)16-31-24/h4-5,8-14,16,20H,2-3,6-7H2,1H3,(H,31,33)(H,32,34)
InChIKeyRMEPMYCGBTXEKZ-UHFFFAOYSA-N
XLogP5.96
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.51
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-cyano-2-pyridinyl)amino]-3,5-difluorophenyl]-3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[2-[(5-cyano-2-pyridinyl)amino]-3,5-difluorophenyl]-3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enamide (CID 76798411) is N-[2-[(5-cyano-2-pyridinyl)amino]-3,5-difluorophenyl]-3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[2-[(5-cyano-2-pyridinyl)amino]-3,5-difluorophenyl]-3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[2-[(5-cyano-2-pyridinyl)amino]-3,5-difluorophenyl]-3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enamide is COc1cccc(C=CC(=O)Nc2cc(F)cc(F)c2Nc2ccc(C#N)cn2)c1OC1CCCC1.
What is the InChIKey of N-[2-[(5-cyano-2-pyridinyl)amino]-3,5-difluorophenyl]-3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is RMEPMYCGBTXEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O3/c1-35-23-8-4-5-18(27(23)36-20-6-2-3-7-20)10-12-25(34)32-22-14-19(28)13-21(29)26(22)33-24-11-9-17(15-30)16-31-24/h4-5,8-14,16,20H,2-3,6-7H2,1H3,(H,31,33)(H,32,34).
What are the key properties of N-[2-[(5-cyano-2-pyridinyl)amino]-3,5-difluorophenyl]-3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enamide?
N-[2-[(5-cyano-2-pyridinyl)amino]-3,5-difluorophenyl]-3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 490.51 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-cyano-2-pyridinyl)amino]-3,5-difluorophenyl]-3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 76798411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).