1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-(3-isoquinolin-6-yl-1-propan-2-ylpyrazol-4-yl)urea

C30H30FN7O2 — CID 69295508

IUPAC1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-(3-isoquinolin-6-yl-1-propan-2-ylpyrazol-4-yl)urea
SMILESCC(C)Nc1cc(Oc2ccc(NC(=O)Nc3cn(C(C)C)nc3-c3ccc4cnccc4c3)c(F)c2)ccn1
InChIInChI=1S/C30H30FN7O2/c1-18(2)34-28-15-24(10-12-33-28)40-23-7-8-26(25(31)14-23)35-30(39)36-27-17-38(19(3)4)37-29(27)21-5-6-22-16-32-11-9-20(22)13-21/h5-19H,1-4H3,(H,33,34)(H2,35,36,39)
InChIKeyDTCQVJXMNLBDGM-UHFFFAOYSA-N
MW539.62 g/mol
LogP7.47
Rot. Bonds8

About 1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-(3-isoquinolin-6-yl-1-propan-2-ylpyrazol-4-yl)urea

1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-(3-isoquinolin-6-yl-1-propan-2-ylpyrazol-4-yl)urea (PubChem CID 69295508) has the molecular formula C30H30FN7O2 and a molecular weight of 539.62 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-(3-isoquinolin-6-yl-1-propan-2-ylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-(3-isoquinolin-6-yl-1-propan-2-ylpyrazol-4-yl)urea
PubChem CID69295508
Molecular FormulaC30H30FN7O2
Molecular Weight539.62 g/mol
Exact Mass539.24
IUPAC Name1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-(3-isoquinolin-6-yl-1-propan-2-ylpyrazol-4-yl)urea
SMILESCC(C)Nc1cc(Oc2ccc(NC(=O)Nc3cn(C(C)C)nc3-c3ccc4cnccc4c3)c(F)c2)ccn1
InChIInChI=1S/C30H30FN7O2/c1-18(2)34-28-15-24(10-12-33-28)40-23-7-8-26(25(31)14-23)35-30(39)36-27-17-38(19(3)4)37-29(27)21-5-6-22-16-32-11-9-20(22)13-21/h5-19H,1-4H3,(H,33,34)(H2,35,36,39)
InChIKeyDTCQVJXMNLBDGM-UHFFFAOYSA-N
XLogP7.47
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 57.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-(3-isoquinolin-6-yl-1-propan-2-ylpyrazol-4-yl)urea?
The IUPAC name of 1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-(3-isoquinolin-6-yl-1-propan-2-ylpyrazol-4-yl)urea (CID 69295508) is 1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-(3-isoquinolin-6-yl-1-propan-2-ylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-(3-isoquinolin-6-yl-1-propan-2-ylpyrazol-4-yl)urea?
The canonical SMILES for 1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-(3-isoquinolin-6-yl-1-propan-2-ylpyrazol-4-yl)urea is CC(C)Nc1cc(Oc2ccc(NC(=O)Nc3cn(C(C)C)nc3-c3ccc4cnccc4c3)c(F)c2)ccn1.
What is the InChIKey of 1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-(3-isoquinolin-6-yl-1-propan-2-ylpyrazol-4-yl)urea?
The InChIKey is DTCQVJXMNLBDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7O2/c1-18(2)34-28-15-24(10-12-33-28)40-23-7-8-26(25(31)14-23)35-30(39)36-27-17-38(19(3)4)37-29(27)21-5-6-22-16-32-11-9-20(22)13-21/h5-19H,1-4H3,(H,33,34)(H2,35,36,39).
What are the key properties of 1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-(3-isoquinolin-6-yl-1-propan-2-ylpyrazol-4-yl)urea?
1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-(3-isoquinolin-6-yl-1-propan-2-ylpyrazol-4-yl)urea has a molecular weight of 539.62 g/mol, XLogP of 7.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]-3-(3-isoquinolin-6-yl-1-propan-2-ylpyrazol-4-yl)urea is sourced from PubChem (CID 69295508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).