N-[4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide

C27H24FN7O3S — CID 69295503

IUPACN-[4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3cn(C(C)C)nc3-c3ccc4scnc4c3)c(F)c2)ccn1
InChIInChI=1S/C27H24FN7O3S/c1-15(2)35-13-23(26(34-35)17-4-7-24-22(10-17)30-14-39-24)33-27(37)32-21-6-5-18(11-20(21)28)38-19-8-9-29-25(12-19)31-16(3)36/h4-15H,1-3H3,(H,29,31,36)(H2,32,33,37)
InChIKeyVYGUDRAGTUMIKJ-UHFFFAOYSA-N
MW545.60 g/mol
LogP6.67
Rot. Bonds7

About N-[4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide

N-[4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide (PubChem CID 69295503) has the molecular formula C27H24FN7O3S and a molecular weight of 545.60 g/mol. Its IUPAC name is N-[4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide
PubChem CID69295503
Molecular FormulaC27H24FN7O3S
Molecular Weight545.60 g/mol
Exact Mass545.16
IUPAC NameN-[4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3cn(C(C)C)nc3-c3ccc4scnc4c3)c(F)c2)ccn1
InChIInChI=1S/C27H24FN7O3S/c1-15(2)35-13-23(26(34-35)17-4-7-24-22(10-17)30-14-39-24)33-27(37)32-21-6-5-18(11-20(21)28)38-19-8-9-29-25(12-19)31-16(3)36/h4-15H,1-3H3,(H,29,31,36)(H2,32,33,37)
InChIKeyVYGUDRAGTUMIKJ-UHFFFAOYSA-N
XLogP6.67
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide (CID 69295503) is N-[4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide is CC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3cn(C(C)C)nc3-c3ccc4scnc4c3)c(F)c2)ccn1.
What is the InChIKey of N-[4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide?
The InChIKey is VYGUDRAGTUMIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O3S/c1-15(2)35-13-23(26(34-35)17-4-7-24-22(10-17)30-14-39-24)33-27(37)32-21-6-5-18(11-20(21)28)38-19-8-9-29-25(12-19)31-16(3)36/h4-15H,1-3H3,(H,29,31,36)(H2,32,33,37).
What are the key properties of N-[4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide?
N-[4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide has a molecular weight of 545.60 g/mol, XLogP of 6.67, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide is sourced from PubChem (CID 69295503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).