[1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]pyrrolidin-2-yl]methanol

C27H32N6O2 — CID 118664224

IUPAC[1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]pyrrolidin-2-yl]methanol
SMILESCCC[C@H](N)c1cccc(-c2cc(N3CCCC3CO)c3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C27H32N6O2/c1-2-6-22(28)24-10-4-9-23(31-24)18-13-25(32-12-5-8-20(32)17-35)21-15-29-33(26(21)14-18)27-11-3-7-19(16-34)30-27/h3-4,7,9-11,13-15,20,22,34-35H,2,5-6,8,12,16-17,28H2,1H3/t20?,22-/m0/s1
InChIKeyKGEVDGCPUXGMAD-IAXKEJLGSA-N
MW472.59 g/mol
LogP3.74
Rot. Bonds8

About [1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]pyrrolidin-2-yl]methanol

[1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 118664224) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is [1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]pyrrolidin-2-yl]methanol
PubChem CID118664224
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name[1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]pyrrolidin-2-yl]methanol
SMILESCCC[C@H](N)c1cccc(-c2cc(N3CCCC3CO)c3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C27H32N6O2/c1-2-6-22(28)24-10-4-9-23(31-24)18-13-25(32-12-5-8-20(32)17-35)21-15-29-33(26(21)14-18)27-11-3-7-19(16-34)30-27/h3-4,7,9-11,13-15,20,22,34-35H,2,5-6,8,12,16-17,28H2,1H3/t20?,22-/m0/s1
InChIKeyKGEVDGCPUXGMAD-IAXKEJLGSA-N
XLogP3.74
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(S)-(2-(3-aminopiperidin-1-yl)-6-(6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-c]pyridin-1-yl)pyridin-3-yl)methanol
CID 86707109
4-(6-(6-(1-Methyl-1H-pyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-1-yl)pyridin-2-yl)azepan-4-ol
CID 72714576
US10246456, Example 564
CID 118663642
US10246456, Example 579
CID 118663645
US10246456, Example 437
CID 118663658
US10577367, Example 452
CID 118663769
US10246456, Example 427
CID 118663821
US10246456, Example 545
CID 118663832
US10246456, Example 57
CID 118663877
US10246456, Example 383
CID 118663906
US10246456, Example 333
CID 118663918
US10246456, Example 387
CID 118664000

Frequently Asked Questions

What is the IUPAC name of [1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]pyrrolidin-2-yl]methanol (CID 118664224) is [1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]pyrrolidin-2-yl]methanol is CCC[C@H](N)c1cccc(-c2cc(N3CCCC3CO)c3cnn(-c4cccc(CO)n4)c3c2)n1.
What is the InChIKey of [1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is KGEVDGCPUXGMAD-IAXKEJLGSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-2-6-22(28)24-10-4-9-23(31-24)18-13-25(32-12-5-8-20(32)17-35)21-15-29-33(26(21)14-18)27-11-3-7-19(16-34)30-27/h3-4,7,9-11,13-15,20,22,34-35H,2,5-6,8,12,16-17,28H2,1H3/t20?,22-/m0/s1.
What are the key properties of [1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]pyrrolidin-2-yl]methanol?
[1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 472.59 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 118664224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).