[2-(3,4-difluorophenyl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride

C19H23ClF2N4O2 — CID 120930576

IUPAC[2-(3,4-difluorophenyl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCOC(c3ccc(F)c(F)c3)C2)cn1
InChIInChI=1S/C19H22F2N4O2.ClH/c1-24-10-13(7-23-24)14-8-22-9-15(14)19(26)25-4-5-27-18(11-25)12-2-3-16(20)17(21)6-12;/h2-3,6-7,10,14-15,18,22H,4-5,8-9,11H2,1H3;1H/t14-,15+,18?;/m1./s1
InChIKeyNXCGVIPHEVHCQN-JIAGCHIDSA-N
MW412.87 g/mol
LogP2.02
Rot. Bonds3

About [2-(3,4-difluorophenyl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride

[2-(3,4-difluorophenyl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride (PubChem CID 120930576) has the molecular formula C19H23ClF2N4O2 and a molecular weight of 412.87 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
PubChem CID120930576
Molecular FormulaC19H23ClF2N4O2
Molecular Weight412.87 g/mol
Exact Mass412.15
IUPAC Name[2-(3,4-difluorophenyl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCOC(c3ccc(F)c(F)c3)C2)cn1
InChIInChI=1S/C19H22F2N4O2.ClH/c1-24-10-13(7-23-24)14-8-22-9-15(14)19(26)25-4-5-27-18(11-25)12-2-3-16(20)17(21)6-12;/h2-3,6-7,10,14-15,18,22H,4-5,8-9,11H2,1H3;1H/t14-,15+,18?;/m1./s1
InChIKeyNXCGVIPHEVHCQN-JIAGCHIDSA-N
XLogP2.02
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-difluorophenyl)morpholin-4-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;hydrochloride
CID 120930572
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 120916885
2-amino-1-[2-(3,4-difluorophenyl)morpholin-4-yl]ethanone;hydrochloride
CID 119315578
[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 120920826
(2,2-dimethylmorpholin-4-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120925513
(2-ethylthiomorpholin-4-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120933578
2-(3,4-difluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboxamide
CID 126774661
[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]-morpholin-4-ylmethanone;hydrochloride
CID 120930846
1,3-dihydroisoindol-2-yl-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120931629
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120922401
[(3R)-3-methoxypyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120933566
[(3S)-3-methoxypyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120933550

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride?
The IUPAC name of [2-(3,4-difluorophenyl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride (CID 120930576) is [2-(3,4-difluorophenyl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride.
What is the SMILES notation for [2-(3,4-difluorophenyl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride?
The canonical SMILES for [2-(3,4-difluorophenyl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride is Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCOC(c3ccc(F)c(F)c3)C2)cn1.
What is the InChIKey of [2-(3,4-difluorophenyl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride?
The InChIKey is NXCGVIPHEVHCQN-JIAGCHIDSA-N. The full InChI is InChI=1S/C19H22F2N4O2.ClH/c1-24-10-13(7-23-24)14-8-22-9-15(14)19(26)25-4-5-27-18(11-25)12-2-3-16(20)17(21)6-12;/h2-3,6-7,10,14-15,18,22H,4-5,8-9,11H2,1H3;1H/t14-,15+,18?;/m1./s1.
What are the key properties of [2-(3,4-difluorophenyl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride?
[2-(3,4-difluorophenyl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride has a molecular weight of 412.87 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride is sourced from PubChem (CID 120930576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).