acetic acid;1-[4-(cyclopentylamino)-5-[4-[4-(hydroxymethyl)cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile

C28H33N9O3 — CID 174174938

IUPACacetic acid;1-[4-(cyclopentylamino)-5-[4-[4-(hydroxymethyl)cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCC(=O)O.N#Cc1cnc2c(cnn2-c2cc(NC3CCCC3)c(-n3cc(C4CCC(CO)CC4)nn3)cn2)c1
InChIInChI=1S/C26H29N9O.C2H4O2/c27-11-18-9-20-13-30-35(26(20)29-12-18)25-10-22(31-21-3-1-2-4-21)24(14-28-25)34-15-23(32-33-34)19-7-5-17(16-36)6-8-19;1-2(3)4/h9-10,12-15,17,19,21,36H,1-8,16H2,(H,28,31);1H3,(H,3,4)
InChIKeyTXIYDJPXGCTHHO-UHFFFAOYSA-N
MW543.63 g/mol
LogP3.98
Rot. Bonds6

About acetic acid;1-[4-(cyclopentylamino)-5-[4-[4-(hydroxymethyl)cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile

acetic acid;1-[4-(cyclopentylamino)-5-[4-[4-(hydroxymethyl)cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 174174938) has the molecular formula C28H33N9O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is acetic acid;1-[4-(cyclopentylamino)-5-[4-[4-(hydroxymethyl)cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Nameacetic acid;1-[4-(cyclopentylamino)-5-[4-[4-(hydroxymethyl)cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
PubChem CID174174938
Molecular FormulaC28H33N9O3
Molecular Weight543.63 g/mol
Exact Mass543.27
IUPAC Nameacetic acid;1-[4-(cyclopentylamino)-5-[4-[4-(hydroxymethyl)cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCC(=O)O.N#Cc1cnc2c(cnn2-c2cc(NC3CCCC3)c(-n3cc(C4CCC(CO)CC4)nn3)cn2)c1
InChIInChI=1S/C26H29N9O.C2H4O2/c27-11-18-9-20-13-30-35(26(20)29-12-18)25-10-22(31-21-3-1-2-4-21)24(14-28-25)34-15-23(32-33-34)19-7-5-17(16-36)6-8-19;1-2(3)4/h9-10,12-15,17,19,21,36H,1-8,16H2,(H,28,31);1H3,(H,3,4)
InChIKeyTXIYDJPXGCTHHO-UHFFFAOYSA-N
XLogP3.98
TPSA167.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[4-(cyclopentylamino)-5-[4-[4-(hydroxymethyl)cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?
The IUPAC name of acetic acid;1-[4-(cyclopentylamino)-5-[4-[4-(hydroxymethyl)cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 174174938) is acetic acid;1-[4-(cyclopentylamino)-5-[4-[4-(hydroxymethyl)cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for acetic acid;1-[4-(cyclopentylamino)-5-[4-[4-(hydroxymethyl)cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?
The canonical SMILES for acetic acid;1-[4-(cyclopentylamino)-5-[4-[4-(hydroxymethyl)cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is CC(=O)O.N#Cc1cnc2c(cnn2-c2cc(NC3CCCC3)c(-n3cc(C4CCC(CO)CC4)nn3)cn2)c1.
What is the InChIKey of acetic acid;1-[4-(cyclopentylamino)-5-[4-[4-(hydroxymethyl)cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?
The InChIKey is TXIYDJPXGCTHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O.C2H4O2/c27-11-18-9-20-13-30-35(26(20)29-12-18)25-10-22(31-21-3-1-2-4-21)24(14-28-25)34-15-23(32-33-34)19-7-5-17(16-36)6-8-19;1-2(3)4/h9-10,12-15,17,19,21,36H,1-8,16H2,(H,28,31);1H3,(H,3,4).
What are the key properties of acetic acid;1-[4-(cyclopentylamino)-5-[4-[4-(hydroxymethyl)cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?
acetic acid;1-[4-(cyclopentylamino)-5-[4-[4-(hydroxymethyl)cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 543.63 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[4-(cyclopentylamino)-5-[4-[4-(hydroxymethyl)cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 174174938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).