[2-(4,4-difluoropiperidine-1-carbonyl)-1-propan-2-ylindol-5-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C27H36F2N4O2 — CID 68683672

IUPAC[2-(4,4-difluoropiperidine-1-carbonyl)-1-propan-2-ylindol-5-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCC(C)n1c(C(=O)N2CCC(F)(F)CC2)cc2cc(C(=O)N3CCCC3CN3CCCC3)ccc21
InChIInChI=1S/C27H36F2N4O2/c1-19(2)33-23-8-7-20(25(34)32-13-5-6-22(32)18-30-11-3-4-12-30)16-21(23)17-24(33)26(35)31-14-9-27(28,29)10-15-31/h7-8,16-17,19,22H,3-6,9-15,18H2,1-2H3
InChIKeyKBQPHODGTOGBRI-UHFFFAOYSA-N
MW486.61 g/mol
LogP4.79
Rot. Bonds5

About [2-(4,4-difluoropiperidine-1-carbonyl)-1-propan-2-ylindol-5-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[2-(4,4-difluoropiperidine-1-carbonyl)-1-propan-2-ylindol-5-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 68683672) has the molecular formula C27H36F2N4O2 and a molecular weight of 486.61 g/mol. Its IUPAC name is [2-(4,4-difluoropiperidine-1-carbonyl)-1-propan-2-ylindol-5-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4,4-difluoropiperidine-1-carbonyl)-1-propan-2-ylindol-5-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID68683672
Molecular FormulaC27H36F2N4O2
Molecular Weight486.61 g/mol
Exact Mass486.28
IUPAC Name[2-(4,4-difluoropiperidine-1-carbonyl)-1-propan-2-ylindol-5-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCC(C)n1c(C(=O)N2CCC(F)(F)CC2)cc2cc(C(=O)N3CCCC3CN3CCCC3)ccc21
InChIInChI=1S/C27H36F2N4O2/c1-19(2)33-23-8-7-20(25(34)32-13-5-6-22(32)18-30-11-3-4-12-30)16-21(23)17-24(33)26(35)31-14-9-27(28,29)10-15-31/h7-8,16-17,19,22H,3-6,9-15,18H2,1-2H3
InChIKeyKBQPHODGTOGBRI-UHFFFAOYSA-N
XLogP4.79
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxyphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11529384
(4-bromo-3-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965285
(4-cyclobutylpiperazin-1-yl)-[1-(cyclopropylmethyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-5-yl]methanone
CID 68682983
cyclopropyl-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]methanone
CID 11965206
(4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965129
[2-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-1-propan-2-ylindol-5-yl]-[3-(dimethylamino)piperidin-1-yl]methanone
CID 174565317
(3-aminophenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 119865869
ethyl 4-[1-propan-2-yl-5-(4-propan-2-yl-1,4-diazepane-1-carbonyl)indole-2-carbonyl]piperazine-1-carboxylate
CID 24989543
[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-quinolin-7-ylmethanone
CID 167959828
2-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]acetonitrile
CID 68681916
4-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]benzoic acid
CID 141186282
[4-(diethylamino)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 15950727

Frequently Asked Questions

What is the IUPAC name of [2-(4,4-difluoropiperidine-1-carbonyl)-1-propan-2-ylindol-5-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(4,4-difluoropiperidine-1-carbonyl)-1-propan-2-ylindol-5-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 68683672) is [2-(4,4-difluoropiperidine-1-carbonyl)-1-propan-2-ylindol-5-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(4,4-difluoropiperidine-1-carbonyl)-1-propan-2-ylindol-5-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(4,4-difluoropiperidine-1-carbonyl)-1-propan-2-ylindol-5-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is CC(C)n1c(C(=O)N2CCC(F)(F)CC2)cc2cc(C(=O)N3CCCC3CN3CCCC3)ccc21.
What is the InChIKey of [2-(4,4-difluoropiperidine-1-carbonyl)-1-propan-2-ylindol-5-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is KBQPHODGTOGBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N4O2/c1-19(2)33-23-8-7-20(25(34)32-13-5-6-22(32)18-30-11-3-4-12-30)16-21(23)17-24(33)26(35)31-14-9-27(28,29)10-15-31/h7-8,16-17,19,22H,3-6,9-15,18H2,1-2H3.
What are the key properties of [2-(4,4-difluoropiperidine-1-carbonyl)-1-propan-2-ylindol-5-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[2-(4,4-difluoropiperidine-1-carbonyl)-1-propan-2-ylindol-5-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 486.61 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4-difluoropiperidine-1-carbonyl)-1-propan-2-ylindol-5-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 68683672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).