ethane;1-ethyl-3-[4-[4-(1-fluorocyclopropyl)-1,3-thiazol-2-yl]-5-[5-[(2-methylpropanoylamino)carbamoyl]-3-pyridinyl]-2-pyridinyl]urea;molecular hydrogen

C26H40FN7O3S — CID 143855035

IUPACethane;1-ethyl-3-[4-[4-(1-fluorocyclopropyl)-1,3-thiazol-2-yl]-5-[5-[(2-methylpropanoylamino)carbamoyl]-3-pyridinyl]-2-pyridinyl]urea;molecular hydrogen
SMILESCC.CCNC(=O)Nc1cc(-c2nc(C3(F)CC3)cs2)c(-c2cncc(C(=O)NNC(=O)C(C)C)c2)cn1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C24H26FN7O3S.C2H6.4H2/c1-4-27-23(35)30-19-8-16(22-29-18(12-36-22)24(25)5-6-24)17(11-28-19)14-7-15(10-26-9-14)21(34)32-31-20(33)13(2)3;1-2;;;;/h7-13H,4-6H2,1-3H3,(H,31,33)(H,32,34)(H2,27,28,30,35);1-2H3;4*1H
InChIKeyKKGZSUPPWFVZTK-UHFFFAOYSA-N
MW549.72 g/mol
LogP5.79
Rot. Bonds7

About ethane;1-ethyl-3-[4-[4-(1-fluorocyclopropyl)-1,3-thiazol-2-yl]-5-[5-[(2-methylpropanoylamino)carbamoyl]-3-pyridinyl]-2-pyridinyl]urea;molecular hydrogen

ethane;1-ethyl-3-[4-[4-(1-fluorocyclopropyl)-1,3-thiazol-2-yl]-5-[5-[(2-methylpropanoylamino)carbamoyl]-3-pyridinyl]-2-pyridinyl]urea;molecular hydrogen (PubChem CID 143855035) has the molecular formula C26H40FN7O3S and a molecular weight of 549.72 g/mol. Its IUPAC name is ethane;1-ethyl-3-[4-[4-(1-fluorocyclopropyl)-1,3-thiazol-2-yl]-5-[5-[(2-methylpropanoylamino)carbamoyl]-3-pyridinyl]-2-pyridinyl]urea;molecular hydrogen.

Molecular Properties

Compound Nameethane;1-ethyl-3-[4-[4-(1-fluorocyclopropyl)-1,3-thiazol-2-yl]-5-[5-[(2-methylpropanoylamino)carbamoyl]-3-pyridinyl]-2-pyridinyl]urea;molecular hydrogen
PubChem CID143855035
Molecular FormulaC26H40FN7O3S
Molecular Weight549.72 g/mol
Exact Mass549.29
IUPAC Nameethane;1-ethyl-3-[4-[4-(1-fluorocyclopropyl)-1,3-thiazol-2-yl]-5-[5-[(2-methylpropanoylamino)carbamoyl]-3-pyridinyl]-2-pyridinyl]urea;molecular hydrogen
SMILESCC.CCNC(=O)Nc1cc(-c2nc(C3(F)CC3)cs2)c(-c2cncc(C(=O)NNC(=O)C(C)C)c2)cn1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C24H26FN7O3S.C2H6.4H2/c1-4-27-23(35)30-19-8-16(22-29-18(12-36-22)24(25)5-6-24)17(11-28-19)14-7-15(10-26-9-14)21(34)32-31-20(33)13(2)3;1-2;;;;/h7-13H,4-6H2,1-3H3,(H,31,33)(H,32,34)(H2,27,28,30,35);1-2H3;4*1H
InChIKeyKKGZSUPPWFVZTK-UHFFFAOYSA-N
XLogP5.79
TPSA138.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-3-[4-[4-(1-fluorocyclopropyl)-1,3-thiazol-2-yl]-5-[5-[(2-methylpropanoylamino)carbamoyl]-3-pyridinyl]-2-pyridinyl]urea;molecular hydrogen?
The IUPAC name of ethane;1-ethyl-3-[4-[4-(1-fluorocyclopropyl)-1,3-thiazol-2-yl]-5-[5-[(2-methylpropanoylamino)carbamoyl]-3-pyridinyl]-2-pyridinyl]urea;molecular hydrogen (CID 143855035) is ethane;1-ethyl-3-[4-[4-(1-fluorocyclopropyl)-1,3-thiazol-2-yl]-5-[5-[(2-methylpropanoylamino)carbamoyl]-3-pyridinyl]-2-pyridinyl]urea;molecular hydrogen.
What is the SMILES notation for ethane;1-ethyl-3-[4-[4-(1-fluorocyclopropyl)-1,3-thiazol-2-yl]-5-[5-[(2-methylpropanoylamino)carbamoyl]-3-pyridinyl]-2-pyridinyl]urea;molecular hydrogen?
The canonical SMILES for ethane;1-ethyl-3-[4-[4-(1-fluorocyclopropyl)-1,3-thiazol-2-yl]-5-[5-[(2-methylpropanoylamino)carbamoyl]-3-pyridinyl]-2-pyridinyl]urea;molecular hydrogen is CC.CCNC(=O)Nc1cc(-c2nc(C3(F)CC3)cs2)c(-c2cncc(C(=O)NNC(=O)C(C)C)c2)cn1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of ethane;1-ethyl-3-[4-[4-(1-fluorocyclopropyl)-1,3-thiazol-2-yl]-5-[5-[(2-methylpropanoylamino)carbamoyl]-3-pyridinyl]-2-pyridinyl]urea;molecular hydrogen?
The InChIKey is KKGZSUPPWFVZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O3S.C2H6.4H2/c1-4-27-23(35)30-19-8-16(22-29-18(12-36-22)24(25)5-6-24)17(11-28-19)14-7-15(10-26-9-14)21(34)32-31-20(33)13(2)3;1-2;;;;/h7-13H,4-6H2,1-3H3,(H,31,33)(H,32,34)(H2,27,28,30,35);1-2H3;4*1H.
What are the key properties of ethane;1-ethyl-3-[4-[4-(1-fluorocyclopropyl)-1,3-thiazol-2-yl]-5-[5-[(2-methylpropanoylamino)carbamoyl]-3-pyridinyl]-2-pyridinyl]urea;molecular hydrogen?
ethane;1-ethyl-3-[4-[4-(1-fluorocyclopropyl)-1,3-thiazol-2-yl]-5-[5-[(2-methylpropanoylamino)carbamoyl]-3-pyridinyl]-2-pyridinyl]urea;molecular hydrogen has a molecular weight of 549.72 g/mol, XLogP of 5.79, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-3-[4-[4-(1-fluorocyclopropyl)-1,3-thiazol-2-yl]-5-[5-[(2-methylpropanoylamino)carbamoyl]-3-pyridinyl]-2-pyridinyl]urea;molecular hydrogen is sourced from PubChem (CID 143855035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).