[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride

C21H27ClFN5O2 — CID 120922401

IUPAC[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C21H26FN5O2.ClH/c1-25-14-16(11-24-25)18-12-23-13-19(18)21(29)27-8-2-7-26(9-10-27)20(28)15-3-5-17(22)6-4-15;/h3-6,11,14,18-19,23H,2,7-10,12-13H2,1H3;1H/t18-,19+;/m1./s1
InChIKeyMSOOETOSQGJBQR-VOMIJIAVSA-N
MW435.93 g/mol
LogP1.66
Rot. Bonds3

About [4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride

[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride (PubChem CID 120922401) has the molecular formula C21H27ClFN5O2 and a molecular weight of 435.93 g/mol. Its IUPAC name is [4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
PubChem CID120922401
Molecular FormulaC21H27ClFN5O2
Molecular Weight435.93 g/mol
Exact Mass435.18
IUPAC Name[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C21H26FN5O2.ClH/c1-25-14-16(11-24-25)18-12-23-13-19(18)21(29)27-8-2-7-26(9-10-27)20(28)15-3-5-17(22)6-4-15;/h3-6,11,14,18-19,23H,2,7-10,12-13H2,1H3;1H/t18-,19+;/m1./s1
InChIKeyMSOOETOSQGJBQR-VOMIJIAVSA-N
XLogP1.66
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-methylbenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120922131
[4-(4-ethylbenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120925190
[4-(3-fluorobenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120922386
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 120916885
4-fluoro-N-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]benzamide
CID 120922352
(4-cyclopentyl-1,4-diazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120940658
2,2-dimethyl-1-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 120922162
(4-cyclopropylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120938775
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride
CID 120933028
(4-methylphenyl)-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]methanone;hydrochloride
CID 120926907
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 120938756
N-ethyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide
CID 120920170

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride?
The IUPAC name of [4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride (CID 120922401) is [4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride?
The canonical SMILES for [4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride is Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)cn1.
What is the InChIKey of [4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride?
The InChIKey is MSOOETOSQGJBQR-VOMIJIAVSA-N. The full InChI is InChI=1S/C21H26FN5O2.ClH/c1-25-14-16(11-24-25)18-12-23-13-19(18)21(29)27-8-2-7-26(9-10-27)20(28)15-3-5-17(22)6-4-15;/h3-6,11,14,18-19,23H,2,7-10,12-13H2,1H3;1H/t18-,19+;/m1./s1.
What are the key properties of [4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride?
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride has a molecular weight of 435.93 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride is sourced from PubChem (CID 120922401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).