(2S,5R)-5-(aminomethyl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxolane-2-carboxamide

C18H23FN4O2 — CID 120787930

IUPAC(2S,5R)-5-(aminomethyl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxolane-2-carboxamide
SMILESCc1c(C(C)NC(=O)[C@@H]2CC[C@H](CN)O2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C18H23FN4O2/c1-11(22-18(24)17-8-7-15(9-20)25-17)16-10-21-23(12(16)2)14-5-3-13(19)4-6-14/h3-6,10-11,15,17H,7-9,20H2,1-2H3,(H,22,24)/t11?,15-,17+/m1/s1
InChIKeyVPECIJANTYTADS-ZBQDIEFISA-N
MW346.41 g/mol
LogP2.00
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxolane-2-carboxamide (PubChem CID 120787930) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxolane-2-carboxamide
PubChem CID120787930
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxolane-2-carboxamide
SMILESCc1c(C(C)NC(=O)[C@@H]2CC[C@H](CN)O2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C18H23FN4O2/c1-11(22-18(24)17-8-7-15(9-20)25-17)16-10-21-23(12(16)2)14-5-3-13(19)4-6-14/h3-6,10-11,15,17H,7-9,20H2,1-2H3,(H,22,24)/t11?,15-,17+/m1/s1
InChIKeyVPECIJANTYTADS-ZBQDIEFISA-N
XLogP2.00
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[1-(2,4-difluorophenyl)ethyl]oxolane-2-carboxamide
CID 120784088
3-amino-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119729016
N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119292381
1-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-(oxan-4-yl)urea
CID 129370928
(2S,5R)-5-(aminomethyl)-N-[1-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120784065
(2S,5R)-5-(aminomethyl)-N-[1-(2,3-dimethylphenyl)ethyl]oxolane-2-carboxamide
CID 120793696
N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119729044
(2S,5R)-5-(aminomethyl)-N-[1-(1-phenyltetrazol-5-yl)ethyl]oxolane-2-carboxamide
CID 120793976
(2S,5R)-5-(aminomethyl)-N-[bis(4-fluorophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120789691
N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-2,4-dioxo-1,3-diazaspiro[4.5]decane-8-carboxamide
CID 56580288
(2S,5R)-5-(aminomethyl)-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]oxolane-2-carboxamide
CID 120796670
(2S)-N-[2-[[(1R)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]-2-oxoethyl]-2-methylbutanamide
CID 52523485

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxolane-2-carboxamide (CID 120787930) is (2S,5R)-5-(aminomethyl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxolane-2-carboxamide is Cc1c(C(C)NC(=O)[C@@H]2CC[C@H](CN)O2)cnn1-c1ccc(F)cc1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxolane-2-carboxamide?
The InChIKey is VPECIJANTYTADS-ZBQDIEFISA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-11(22-18(24)17-8-7-15(9-20)25-17)16-10-21-23(12(16)2)14-5-3-13(19)4-6-14/h3-6,10-11,15,17H,7-9,20H2,1-2H3,(H,22,24)/t11?,15-,17+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxolane-2-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxolane-2-carboxamide is sourced from PubChem (CID 120787930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).