7-[5-[1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2,2,2-trifluoroacetic acid

C31H37F3N10O2 — CID 175227537

IUPAC7-[5-[1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1cn(C2CCN(CC3CCNCC3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H36N10.C2HF3O2/c1-20(2)34-26-14-27(29-4-3-24-13-22(15-30)16-33-39(24)29)32-17-25(26)28-19-38(36-35-28)23-7-11-37(12-8-23)18-21-5-9-31-10-6-21;3-2(4,5)1(6)7/h3-4,13-14,16-17,19-21,23,31H,5-12,18H2,1-2H3,(H,32,34);(H,6,7)
InChIKeyMRGQOJXJJUFTCT-UHFFFAOYSA-N
MW638.70 g/mol
LogP4.62
Rot. Bonds7

About 7-[5-[1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2,2,2-trifluoroacetic acid

7-[5-[1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 175227537) has the molecular formula C31H37F3N10O2 and a molecular weight of 638.70 g/mol. Its IUPAC name is 7-[5-[1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[5-[1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID175227537
Molecular FormulaC31H37F3N10O2
Molecular Weight638.70 g/mol
Exact Mass638.31
IUPAC Name7-[5-[1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1cn(C2CCN(CC3CCNCC3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H36N10.C2HF3O2/c1-20(2)34-26-14-27(29-4-3-24-13-22(15-30)16-33-39(24)29)32-17-25(26)28-19-38(36-35-28)23-7-11-37(12-8-23)18-21-5-9-31-10-6-21;3-2(4,5)1(6)7/h3-4,13-14,16-17,19-21,23,31H,5-12,18H2,1-2H3,(H,32,34);(H,6,7)
InChIKeyMRGQOJXJJUFTCT-UHFFFAOYSA-N
XLogP4.62
TPSA149.29 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.70
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 7-[5-[1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[5-[1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 175227537) is 7-[5-[1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[5-[1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[5-[1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2,2,2-trifluoroacetic acid is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1cn(C2CCN(CC3CCNCC3)CC2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[5-[1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is MRGQOJXJJUFTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N10.C2HF3O2/c1-20(2)34-26-14-27(29-4-3-24-13-22(15-30)16-33-39(24)29)32-17-25(26)28-19-38(36-35-28)23-7-11-37(12-8-23)18-21-5-9-31-10-6-21;3-2(4,5)1(6)7/h3-4,13-14,16-17,19-21,23,31H,5-12,18H2,1-2H3,(H,32,34);(H,6,7).
What are the key properties of 7-[5-[1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2,2,2-trifluoroacetic acid?
7-[5-[1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 638.70 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175227537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).