(2S)-1-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide

C28H29FN6O3 — CID 69007495

IUPAC(2S)-1-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESCn1c(Nc2ccc(F)c(C3CCOC3)c2)nc2cc(Oc3ccnc(N4CCC[C@H]4C(N)=O)c3)ccc21
InChIInChI=1S/C28H29FN6O3/c1-34-24-7-5-19(38-20-8-10-31-26(15-20)35-11-2-3-25(35)27(30)36)14-23(24)33-28(34)32-18-4-6-22(29)21(13-18)17-9-12-37-16-17/h4-8,10,13-15,17,25H,2-3,9,11-12,16H2,1H3,(H2,30,36)(H,32,33)/t17?,25-/m0/s1
InChIKeyYGIGOSQWHDYTAT-HHPDBAQJSA-N
MW516.58 g/mol
LogP4.60
Rot. Bonds7

About (2S)-1-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide

(2S)-1-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 69007495) has the molecular formula C28H29FN6O3 and a molecular weight of 516.58 g/mol. Its IUPAC name is (2S)-1-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide
PubChem CID69007495
Molecular FormulaC28H29FN6O3
Molecular Weight516.58 g/mol
Exact Mass516.23
IUPAC Name(2S)-1-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESCn1c(Nc2ccc(F)c(C3CCOC3)c2)nc2cc(Oc3ccnc(N4CCC[C@H]4C(N)=O)c3)ccc21
InChIInChI=1S/C28H29FN6O3/c1-34-24-7-5-19(38-20-8-10-31-26(15-20)35-11-2-3-25(35)27(30)36)14-23(24)33-28(34)32-18-4-6-22(29)21(13-18)17-9-12-37-16-17/h4-8,10,13-15,17,25H,2-3,9,11-12,16H2,1H3,(H2,30,36)(H,32,33)/t17?,25-/m0/s1
InChIKeyYGIGOSQWHDYTAT-HHPDBAQJSA-N
XLogP4.60
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide (CID 69007495) is (2S)-1-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide is Cn1c(Nc2ccc(F)c(C3CCOC3)c2)nc2cc(Oc3ccnc(N4CCC[C@H]4C(N)=O)c3)ccc21.
What is the InChIKey of (2S)-1-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide?
The InChIKey is YGIGOSQWHDYTAT-HHPDBAQJSA-N. The full InChI is InChI=1S/C28H29FN6O3/c1-34-24-7-5-19(38-20-8-10-31-26(15-20)35-11-2-3-25(35)27(30)36)14-23(24)33-28(34)32-18-4-6-22(29)21(13-18)17-9-12-37-16-17/h4-8,10,13-15,17,25H,2-3,9,11-12,16H2,1H3,(H2,30,36)(H,32,33)/t17?,25-/m0/s1.
What are the key properties of (2S)-1-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide?
(2S)-1-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 516.58 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 69007495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).