N-[4-[1-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]cyclohexyl]acetamide

C26H29N9O — CID 146345416

IUPACN-[4-[1-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(c2cn(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC(C)C)nn2)CC1
InChIInChI=1S/C26H29N9O/c1-16(2)30-23-11-22(25-9-8-21-10-18(12-27)13-29-35(21)25)28-14-26(23)34-15-24(32-33-34)19-4-6-20(7-5-19)31-17(3)36/h8-11,13-16,19-20H,4-7H2,1-3H3,(H,28,30)(H,31,36)
InChIKeyNMWXRVTUGBEBNC-UHFFFAOYSA-N
MW483.58 g/mol
LogP3.83
Rot. Bonds6

About N-[4-[1-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]cyclohexyl]acetamide

N-[4-[1-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]cyclohexyl]acetamide (PubChem CID 146345416) has the molecular formula C26H29N9O and a molecular weight of 483.58 g/mol. Its IUPAC name is N-[4-[1-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[1-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]cyclohexyl]acetamide
PubChem CID146345416
Molecular FormulaC26H29N9O
Molecular Weight483.58 g/mol
Exact Mass483.25
IUPAC NameN-[4-[1-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(c2cn(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC(C)C)nn2)CC1
InChIInChI=1S/C26H29N9O/c1-16(2)30-23-11-22(25-9-8-21-10-18(12-27)13-29-35(21)25)28-14-26(23)34-15-24(32-33-34)19-4-6-20(7-5-19)31-17(3)36/h8-11,13-16,19-20H,4-7H2,1-3H3,(H,28,30)(H,31,36)
InChIKeyNMWXRVTUGBEBNC-UHFFFAOYSA-N
XLogP3.83
TPSA125.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]cyclohexyl]acetamide?
The IUPAC name of N-[4-[1-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]cyclohexyl]acetamide (CID 146345416) is N-[4-[1-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[1-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[1-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]cyclohexyl]acetamide is CC(=O)NC1CCC(c2cn(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC(C)C)nn2)CC1.
What is the InChIKey of N-[4-[1-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]cyclohexyl]acetamide?
The InChIKey is NMWXRVTUGBEBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O/c1-16(2)30-23-11-22(25-9-8-21-10-18(12-27)13-29-35(21)25)28-14-26(23)34-15-24(32-33-34)19-4-6-20(7-5-19)31-17(3)36/h8-11,13-16,19-20H,4-7H2,1-3H3,(H,28,30)(H,31,36).
What are the key properties of N-[4-[1-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]cyclohexyl]acetamide?
N-[4-[1-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]cyclohexyl]acetamide has a molecular weight of 483.58 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]cyclohexyl]acetamide is sourced from PubChem (CID 146345416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).