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

C29H33FN6O4 — CID 69005920

IUPAC4-(2-aminopropan-2-yl)-N-[4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl]piperidine-1-carboxamide
SMILESCC(C)(N)C1CCN(C(=O)Nc2cc(Oc3ccc(NC(=O)NC(=O)Cc4ccccc4)cc3F)ccn2)CC1
InChIInChI=1S/C29H33FN6O4/c1-29(2,31)20-11-14-36(15-12-20)28(39)34-25-18-22(10-13-32-25)40-24-9-8-21(17-23(24)30)33-27(38)35-26(37)16-19-6-4-3-5-7-19/h3-10,13,17-18,20H,11-12,14-16,31H2,1-2H3,(H,32,34,39)(H2,33,35,37,38)
InChIKeyPXTCPBYNJZFSOW-UHFFFAOYSA-N
MW548.62 g/mol
LogP4.89
Rot. Bonds7

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

4-(2-aminopropan-2-yl)-N-[4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl]piperidine-1-carboxamide (PubChem CID 69005920) has the molecular formula C29H33FN6O4 and a molecular weight of 548.62 g/mol. Its IUPAC name is 4-(2-aminopropan-2-yl)-N-[4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(2-aminopropan-2-yl)-N-[4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl]piperidine-1-carboxamide
PubChem CID69005920
Molecular FormulaC29H33FN6O4
Molecular Weight548.62 g/mol
Exact Mass548.25
IUPAC Name4-(2-aminopropan-2-yl)-N-[4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl]piperidine-1-carboxamide
SMILESCC(C)(N)C1CCN(C(=O)Nc2cc(Oc3ccc(NC(=O)NC(=O)Cc4ccccc4)cc3F)ccn2)CC1
InChIInChI=1S/C29H33FN6O4/c1-29(2,31)20-11-14-36(15-12-20)28(39)34-25-18-22(10-13-32-25)40-24-9-8-21(17-23(24)30)33-27(38)35-26(37)16-19-6-4-3-5-7-19/h3-10,13,17-18,20H,11-12,14-16,31H2,1-2H3,(H,32,34,39)(H2,33,35,37,38)
InChIKeyPXTCPBYNJZFSOW-UHFFFAOYSA-N
XLogP4.89
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopropan-2-yl)-N-[4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl]piperidine-1-carboxamide?
The IUPAC name of 4-(2-aminopropan-2-yl)-N-[4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl]piperidine-1-carboxamide (CID 69005920) is 4-(2-aminopropan-2-yl)-N-[4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(2-aminopropan-2-yl)-N-[4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(2-aminopropan-2-yl)-N-[4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl]piperidine-1-carboxamide is CC(C)(N)C1CCN(C(=O)Nc2cc(Oc3ccc(NC(=O)NC(=O)Cc4ccccc4)cc3F)ccn2)CC1.
What is the InChIKey of 4-(2-aminopropan-2-yl)-N-[4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl]piperidine-1-carboxamide?
The InChIKey is PXTCPBYNJZFSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O4/c1-29(2,31)20-11-14-36(15-12-20)28(39)34-25-18-22(10-13-32-25)40-24-9-8-21(17-23(24)30)33-27(38)35-26(37)16-19-6-4-3-5-7-19/h3-10,13,17-18,20H,11-12,14-16,31H2,1-2H3,(H,32,34,39)(H2,33,35,37,38).
What are the key properties of 4-(2-aminopropan-2-yl)-N-[4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl]piperidine-1-carboxamide?
4-(2-aminopropan-2-yl)-N-[4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl]piperidine-1-carboxamide has a molecular weight of 548.62 g/mol, XLogP of 4.89, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropan-2-yl)-N-[4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl]piperidine-1-carboxamide is sourced from PubChem (CID 69005920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).