3-[4-[4-[2-[3-(cyclopentylmethyl)-4-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-1,1-diethylurea

C35H39FN6O — CID 59648438

IUPAC3-[4-[4-[2-[3-(cyclopentylmethyl)-4-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc(-c2nn(CC)cc2-c2ccnc3[nH]c(-c4ccc(F)c(CC5CCCC5)c4)cc23)cc1
InChIInChI=1S/C35H39FN6O/c1-4-41(5-2)35(43)38-27-14-11-24(12-15-27)33-30(22-42(6-3)40-33)28-17-18-37-34-29(28)21-32(39-34)25-13-16-31(36)26(20-25)19-23-9-7-8-10-23/h11-18,20-23H,4-10,19H2,1-3H3,(H,37,39)(H,38,43)
InChIKeyPLEQZHDZXXADMF-UHFFFAOYSA-N
MW578.74 g/mol
LogP8.53
Rot. Bonds9

About 3-[4-[4-[2-[3-(cyclopentylmethyl)-4-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-1,1-diethylurea

3-[4-[4-[2-[3-(cyclopentylmethyl)-4-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-1,1-diethylurea (PubChem CID 59648438) has the molecular formula C35H39FN6O and a molecular weight of 578.74 g/mol. Its IUPAC name is 3-[4-[4-[2-[3-(cyclopentylmethyl)-4-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[4-[4-[2-[3-(cyclopentylmethyl)-4-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-1,1-diethylurea
PubChem CID59648438
Molecular FormulaC35H39FN6O
Molecular Weight578.74 g/mol
Exact Mass578.32
IUPAC Name3-[4-[4-[2-[3-(cyclopentylmethyl)-4-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc(-c2nn(CC)cc2-c2ccnc3[nH]c(-c4ccc(F)c(CC5CCCC5)c4)cc23)cc1
InChIInChI=1S/C35H39FN6O/c1-4-41(5-2)35(43)38-27-14-11-24(12-15-27)33-30(22-42(6-3)40-33)28-17-18-37-34-29(28)21-32(39-34)25-13-16-31(36)26(20-25)19-23-9-7-8-10-23/h11-18,20-23H,4-10,19H2,1-3H3,(H,37,39)(H,38,43)
InChIKeyPLEQZHDZXXADMF-UHFFFAOYSA-N
XLogP8.53
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.74
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-[4-[2-[3-(cyclopentylmethyl)-4-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-1,1-diethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[3-(cyclopentylmethyl)-4-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-1,1-diethylurea?
The IUPAC name of 3-[4-[4-[2-[3-(cyclopentylmethyl)-4-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-1,1-diethylurea (CID 59648438) is 3-[4-[4-[2-[3-(cyclopentylmethyl)-4-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-1,1-diethylurea.
What is the SMILES notation for 3-[4-[4-[2-[3-(cyclopentylmethyl)-4-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-1,1-diethylurea?
The canonical SMILES for 3-[4-[4-[2-[3-(cyclopentylmethyl)-4-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-1,1-diethylurea is CCN(CC)C(=O)Nc1ccc(-c2nn(CC)cc2-c2ccnc3[nH]c(-c4ccc(F)c(CC5CCCC5)c4)cc23)cc1.
What is the InChIKey of 3-[4-[4-[2-[3-(cyclopentylmethyl)-4-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-1,1-diethylurea?
The InChIKey is PLEQZHDZXXADMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN6O/c1-4-41(5-2)35(43)38-27-14-11-24(12-15-27)33-30(22-42(6-3)40-33)28-17-18-37-34-29(28)21-32(39-34)25-13-16-31(36)26(20-25)19-23-9-7-8-10-23/h11-18,20-23H,4-10,19H2,1-3H3,(H,37,39)(H,38,43).
What are the key properties of 3-[4-[4-[2-[3-(cyclopentylmethyl)-4-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-1,1-diethylurea?
3-[4-[4-[2-[3-(cyclopentylmethyl)-4-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-1,1-diethylurea has a molecular weight of 578.74 g/mol, XLogP of 8.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-[3-(cyclopentylmethyl)-4-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-1,1-diethylurea is sourced from PubChem (CID 59648438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).