(3S)-3-amino-3-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]propanenitrile

C21H18N6O — CID 130227548

IUPAC(3S)-3-amino-3-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]propanenitrile
SMILESN#CC[C@H](N)c1cccc(-c2ccc3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C21H18N6O/c22-10-9-17(23)19-5-2-4-18(26-19)14-7-8-15-12-24-27(20(15)11-14)21-6-1-3-16(13-28)25-21/h1-8,11-12,17,28H,9,13,23H2/t17-/m0/s1
InChIKeyQSVDJPNZZJZICN-KRWDZBQOSA-N
MW370.42 g/mol
LogP2.89
Rot. Bonds5

About (3S)-3-amino-3-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]propanenitrile

(3S)-3-amino-3-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]propanenitrile (PubChem CID 130227548) has the molecular formula C21H18N6O and a molecular weight of 370.42 g/mol. Its IUPAC name is (3S)-3-amino-3-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]propanenitrile
PubChem CID130227548
Molecular FormulaC21H18N6O
Molecular Weight370.42 g/mol
Exact Mass370.15
IUPAC Name(3S)-3-amino-3-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]propanenitrile
SMILESN#CC[C@H](N)c1cccc(-c2ccc3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C21H18N6O/c22-10-9-17(23)19-5-2-4-18(26-19)14-7-8-15-12-24-27(20(15)11-14)21-6-1-3-16(13-28)25-21/h1-8,11-12,17,28H,9,13,23H2/t17-/m0/s1
InChIKeyQSVDJPNZZJZICN-KRWDZBQOSA-N
XLogP2.89
TPSA113.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]propanenitrile?
The IUPAC name of (3S)-3-amino-3-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]propanenitrile (CID 130227548) is (3S)-3-amino-3-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]propanenitrile?
The canonical SMILES for (3S)-3-amino-3-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]propanenitrile is N#CC[C@H](N)c1cccc(-c2ccc3cnn(-c4cccc(CO)n4)c3c2)n1.
What is the InChIKey of (3S)-3-amino-3-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]propanenitrile?
The InChIKey is QSVDJPNZZJZICN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18N6O/c22-10-9-17(23)19-5-2-4-18(26-19)14-7-8-15-12-24-27(20(15)11-14)21-6-1-3-16(13-28)25-21/h1-8,11-12,17,28H,9,13,23H2/t17-/m0/s1.
What are the key properties of (3S)-3-amino-3-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]propanenitrile?
(3S)-3-amino-3-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]propanenitrile has a molecular weight of 370.42 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]propanenitrile is sourced from PubChem (CID 130227548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).