N-[4-[2-[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]cyclopropanecarboxamide

C25H28FN5O3 — CID 162198654

IUPACN-[4-[2-[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]cyclopropanecarboxamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(CCc3ccnc(NC(=O)C4CC4)c3)cc2F)on1
InChIInChI=1S/C25H28FN5O3/c1-25(2,3)20-14-22(34-31-20)30-24(33)28-19-9-6-15(12-18(19)26)4-5-16-10-11-27-21(13-16)29-23(32)17-7-8-17/h6,9-14,17H,4-5,7-8H2,1-3H3,(H,27,29,32)(H2,28,30,33)
InChIKeyJAUDHYZNXZUXBM-UHFFFAOYSA-N
MW465.53 g/mol
LogP5.28
Rot. Bonds7

About N-[4-[2-[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]cyclopropanecarboxamide

N-[4-[2-[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 162198654) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[4-[2-[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]cyclopropanecarboxamide
PubChem CID162198654
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC NameN-[4-[2-[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]cyclopropanecarboxamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(CCc3ccnc(NC(=O)C4CC4)c3)cc2F)on1
InChIInChI=1S/C25H28FN5O3/c1-25(2,3)20-14-22(34-31-20)30-24(33)28-19-9-6-15(12-18(19)26)4-5-16-10-11-27-21(13-16)29-23(32)17-7-8-17/h6,9-14,17H,4-5,7-8H2,1-3H3,(H,27,29,32)(H2,28,30,33)
InChIKeyJAUDHYZNXZUXBM-UHFFFAOYSA-N
XLogP5.28
TPSA109.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[2-[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]cyclopropanecarboxamide (CID 162198654) is N-[4-[2-[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[2-[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[2-[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]cyclopropanecarboxamide is CC(C)(C)c1cc(NC(=O)Nc2ccc(CCc3ccnc(NC(=O)C4CC4)c3)cc2F)on1.
What is the InChIKey of N-[4-[2-[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is JAUDHYZNXZUXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-25(2,3)20-14-22(34-31-20)30-24(33)28-19-9-6-15(12-18(19)26)4-5-16-10-11-27-21(13-16)29-23(32)17-7-8-17/h6,9-14,17H,4-5,7-8H2,1-3H3,(H,27,29,32)(H2,28,30,33).
What are the key properties of N-[4-[2-[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]cyclopropanecarboxamide?
N-[4-[2-[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 465.53 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 162198654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).