2-(4-fluorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide

C27H29FN4O4 — CID 46869624

IUPAC2-(4-fluorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
SMILESCN1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2ccc(F)cc2)CC1
InChIInChI=1S/C27H29FN4O4/c1-31-14-16-32(17-15-31)27(34)24(19-35-18-20-6-3-2-4-7-20)30-25(33)23-8-5-13-29-26(23)36-22-11-9-21(28)10-12-22/h2-13,24H,14-19H2,1H3,(H,30,33)/t24-/m1/s1
InChIKeyZYRYEBMCXDHKEN-XMMPIXPASA-N
MW492.55 g/mol
LogP3.10
Rot. Bonds9

About 2-(4-fluorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide

2-(4-fluorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide (PubChem CID 46869624) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
PubChem CID46869624
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name2-(4-fluorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
SMILESCN1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2ccc(F)cc2)CC1
InChIInChI=1S/C27H29FN4O4/c1-31-14-16-32(17-15-31)27(34)24(19-35-18-20-6-3-2-4-7-20)30-25(33)23-8-5-13-29-26(23)36-22-11-9-21(28)10-12-22/h2-13,24H,14-19H2,1H3,(H,30,33)/t24-/m1/s1
InChIKeyZYRYEBMCXDHKEN-XMMPIXPASA-N
XLogP3.10
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-fluorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide (CID 46869624) is 2-(4-fluorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide is CN1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2ccc(F)cc2)CC1.
What is the InChIKey of 2-(4-fluorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?
The InChIKey is ZYRYEBMCXDHKEN-XMMPIXPASA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-31-14-16-32(17-15-31)27(34)24(19-35-18-20-6-3-2-4-7-20)30-25(33)23-8-5-13-29-26(23)36-22-11-9-21(28)10-12-22/h2-13,24H,14-19H2,1H3,(H,30,33)/t24-/m1/s1.
What are the key properties of 2-(4-fluorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?
2-(4-fluorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide has a molecular weight of 492.55 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 46869624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).