N-[4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide

C31H36FN7O4 — CID 23153508

IUPACN-[4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
SMILESCN1CCC(N2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)NC(=O)Cc5ccccc5)cc4F)ccn3)CC2)CC1
InChIInChI=1S/C31H36FN7O4/c1-37-13-10-24(11-14-37)38-15-17-39(18-16-38)31(42)35-28-21-25(9-12-33-28)43-27-8-7-23(20-26(27)32)34-30(41)36-29(40)19-22-5-3-2-4-6-22/h2-9,12,20-21,24H,10-11,13-19H2,1H3,(H,33,35,42)(H2,34,36,40,41)
InChIKeyXKDRLHQFYUWYKF-UHFFFAOYSA-N
MW589.67 g/mol
LogP4.15
Rot. Bonds7

About N-[4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide

N-[4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide (PubChem CID 23153508) has the molecular formula C31H36FN7O4 and a molecular weight of 589.67 g/mol. Its IUPAC name is N-[4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
PubChem CID23153508
Molecular FormulaC31H36FN7O4
Molecular Weight589.67 g/mol
Exact Mass589.28
IUPAC NameN-[4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
SMILESCN1CCC(N2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)NC(=O)Cc5ccccc5)cc4F)ccn3)CC2)CC1
InChIInChI=1S/C31H36FN7O4/c1-37-13-10-24(11-14-37)38-15-17-39(18-16-38)31(42)35-28-21-25(9-12-33-28)43-27-8-7-23(20-26(27)32)34-30(41)36-29(40)19-22-5-3-2-4-6-22/h2-9,12,20-21,24H,10-11,13-19H2,1H3,(H,33,35,42)(H2,34,36,40,41)
InChIKeyXKDRLHQFYUWYKF-UHFFFAOYSA-N
XLogP4.15
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.67
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-[4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide (CID 23153508) is N-[4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide is CN1CCC(N2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)NC(=O)Cc5ccccc5)cc4F)ccn3)CC2)CC1.
What is the InChIKey of N-[4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide?
The InChIKey is XKDRLHQFYUWYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O4/c1-37-13-10-24(11-14-37)38-15-17-39(18-16-38)31(42)35-28-21-25(9-12-33-28)43-27-8-7-23(20-26(27)32)34-30(41)36-29(40)19-22-5-3-2-4-6-22/h2-9,12,20-21,24H,10-11,13-19H2,1H3,(H,33,35,42)(H2,34,36,40,41).
What are the key properties of N-[4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide?
N-[4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide has a molecular weight of 589.67 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 23153508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).