[4-[2-(4-fluoro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-(1-propan-2-ylazetidin-3-yl)carbamic acid

C29H33FN6O3 — CID 69291013

IUPAC[4-[2-(4-fluoro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-(1-propan-2-ylazetidin-3-yl)carbamic acid
SMILESCC(C)c1cc(Nc2nc3cc(Oc4ccnc(N(C(=O)O)C5CN(C(C)C)C5)c4)ccc3n2C)ccc1F
InChIInChI=1S/C29H33FN6O3/c1-17(2)23-12-19(6-8-24(23)30)32-28-33-25-13-21(7-9-26(25)34(28)5)39-22-10-11-31-27(14-22)36(29(37)38)20-15-35(16-20)18(3)4/h6-14,17-18,20H,15-16H2,1-5H3,(H,32,33)(H,37,38)
InChIKeyMEGGOWJCTMJZDR-UHFFFAOYSA-N
MW532.62 g/mol
LogP6.34
Rot. Bonds8

About [4-[2-(4-fluoro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-(1-propan-2-ylazetidin-3-yl)carbamic acid

[4-[2-(4-fluoro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-(1-propan-2-ylazetidin-3-yl)carbamic acid (PubChem CID 69291013) has the molecular formula C29H33FN6O3 and a molecular weight of 532.62 g/mol. Its IUPAC name is [4-[2-(4-fluoro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-(1-propan-2-ylazetidin-3-yl)carbamic acid.

Molecular Properties

Compound Name[4-[2-(4-fluoro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-(1-propan-2-ylazetidin-3-yl)carbamic acid
PubChem CID69291013
Molecular FormulaC29H33FN6O3
Molecular Weight532.62 g/mol
Exact Mass532.26
IUPAC Name[4-[2-(4-fluoro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-(1-propan-2-ylazetidin-3-yl)carbamic acid
SMILESCC(C)c1cc(Nc2nc3cc(Oc4ccnc(N(C(=O)O)C5CN(C(C)C)C5)c4)ccc3n2C)ccc1F
InChIInChI=1S/C29H33FN6O3/c1-17(2)23-12-19(6-8-24(23)30)32-28-33-25-13-21(7-9-26(25)34(28)5)39-22-10-11-31-27(14-22)36(29(37)38)20-15-35(16-20)18(3)4/h6-14,17-18,20H,15-16H2,1-5H3,(H,32,33)(H,37,38)
InChIKeyMEGGOWJCTMJZDR-UHFFFAOYSA-N
XLogP6.34
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.62
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-fluoro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-(1-propan-2-ylazetidin-3-yl)carbamic acid?
The IUPAC name of [4-[2-(4-fluoro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-(1-propan-2-ylazetidin-3-yl)carbamic acid (CID 69291013) is [4-[2-(4-fluoro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-(1-propan-2-ylazetidin-3-yl)carbamic acid.
What is the SMILES notation for [4-[2-(4-fluoro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-(1-propan-2-ylazetidin-3-yl)carbamic acid?
The canonical SMILES for [4-[2-(4-fluoro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-(1-propan-2-ylazetidin-3-yl)carbamic acid is CC(C)c1cc(Nc2nc3cc(Oc4ccnc(N(C(=O)O)C5CN(C(C)C)C5)c4)ccc3n2C)ccc1F.
What is the InChIKey of [4-[2-(4-fluoro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-(1-propan-2-ylazetidin-3-yl)carbamic acid?
The InChIKey is MEGGOWJCTMJZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O3/c1-17(2)23-12-19(6-8-24(23)30)32-28-33-25-13-21(7-9-26(25)34(28)5)39-22-10-11-31-27(14-22)36(29(37)38)20-15-35(16-20)18(3)4/h6-14,17-18,20H,15-16H2,1-5H3,(H,32,33)(H,37,38).
What are the key properties of [4-[2-(4-fluoro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-(1-propan-2-ylazetidin-3-yl)carbamic acid?
[4-[2-(4-fluoro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-(1-propan-2-ylazetidin-3-yl)carbamic acid has a molecular weight of 532.62 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-fluoro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-(1-propan-2-ylazetidin-3-yl)carbamic acid is sourced from PubChem (CID 69291013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).