[3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride

C19H22ClF3N4O2 — CID 122517025

IUPAC[3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride
SMILESCl.NCc1cc(NCc2cccc(C(=O)N3CC[C@H](O)C3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C19H21F3N4O2.ClH/c20-19(21,22)16-7-13(9-23)8-17(25-16)24-10-12-2-1-3-14(6-12)18(28)26-5-4-15(27)11-26;/h1-3,6-8,15,27H,4-5,9-11,23H2,(H,24,25);1H/t15-;/m0./s1
InChIKeyYJKYWODBQRVBIG-RSAXXLAASA-N
MW430.86 g/mol
LogP2.80
Rot. Bonds5

About [3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride

[3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 122517025) has the molecular formula C19H22ClF3N4O2 and a molecular weight of 430.86 g/mol. Its IUPAC name is [3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride
PubChem CID122517025
Molecular FormulaC19H22ClF3N4O2
Molecular Weight430.86 g/mol
Exact Mass430.14
IUPAC Name[3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride
SMILESCl.NCc1cc(NCc2cccc(C(=O)N3CC[C@H](O)C3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C19H21F3N4O2.ClH/c20-19(21,22)16-7-13(9-23)8-17(25-16)24-10-12-2-1-3-14(6-12)18(28)26-5-4-15(27)11-26;/h1-3,6-8,15,27H,4-5,9-11,23H2,(H,24,25);1H/t15-;/m0./s1
InChIKeyYJKYWODBQRVBIG-RSAXXLAASA-N
XLogP2.80
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.86
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of [3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride (CID 122517025) is [3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride is Cl.NCc1cc(NCc2cccc(C(=O)N3CC[C@H](O)C3)c2)nc(C(F)(F)F)c1.
What is the InChIKey of [3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is YJKYWODBQRVBIG-RSAXXLAASA-N. The full InChI is InChI=1S/C19H21F3N4O2.ClH/c20-19(21,22)16-7-13(9-23)8-17(25-16)24-10-12-2-1-3-14(6-12)18(28)26-5-4-15(27)11-26;/h1-3,6-8,15,27H,4-5,9-11,23H2,(H,24,25);1H/t15-;/m0./s1.
What are the key properties of [3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride?
[3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 430.86 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 122517025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).