N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide

C18H20F3N7O — CID 122196171

IUPACN-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESCn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCNC4)nn23)c(C(F)(F)F)n1
InChIInChI=1S/C18H20F3N7O/c1-27-10-13(16(26-27)18(19,20)21)24-17(29)14-6-4-12-5-7-15(25-28(12)14)23-11-3-2-8-22-9-11/h4-7,10-11,22H,2-3,8-9H2,1H3,(H,23,25)(H,24,29)/t11-/m1/s1
InChIKeyMTSRFBKYFNUKLC-LLVKDONJSA-N
MW407.40 g/mol
LogP2.50
Rot. Bonds4

About N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide

N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 122196171) has the molecular formula C18H20F3N7O and a molecular weight of 407.40 g/mol. Its IUPAC name is N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

Compound NameN-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide
PubChem CID122196171
Molecular FormulaC18H20F3N7O
Molecular Weight407.40 g/mol
Exact Mass407.17
IUPAC NameN-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESCn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCNC4)nn23)c(C(F)(F)F)n1
InChIInChI=1S/C18H20F3N7O/c1-27-10-13(16(26-27)18(19,20)21)24-17(29)14-6-4-12-5-7-15(25-28(12)14)23-11-3-2-8-22-9-11/h4-7,10-11,22H,2-3,8-9H2,1H3,(H,23,25)(H,24,29)/t11-/m1/s1
InChIKeyMTSRFBKYFNUKLC-LLVKDONJSA-N
XLogP2.50
TPSA88.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(azepan-3-ylamino)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263721
N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]thieno[2,3-b]pyrazine-7-carboxamide
CID 122196172
2-(1,4-diazepan-1-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262278
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122196066
[2-(azepan-3-ylamino)pyrrolo[1,2-b]pyridazin-7-yl]-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]amino]methanol
CID 146274132
2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262268
N-(2-cyanophenyl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263672
2-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122515382
5-[[(3S)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516636
5-[[(3R,5S)-5-fluoropiperidin-3-yl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516649
5-(azepan-3-ylamino)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516502
5-[[(3R,5R)-5-fluoropiperidin-3-yl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516681

Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The IUPAC name of N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 122196171) is N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide.
What is the SMILES notation for N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The canonical SMILES for N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide is Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCNC4)nn23)c(C(F)(F)F)n1.
What is the InChIKey of N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is MTSRFBKYFNUKLC-LLVKDONJSA-N. The full InChI is InChI=1S/C18H20F3N7O/c1-27-10-13(16(26-27)18(19,20)21)24-17(29)14-6-4-12-5-7-15(25-28(12)14)23-11-3-2-8-22-9-11/h4-7,10-11,22H,2-3,8-9H2,1H3,(H,23,25)(H,24,29)/t11-/m1/s1.
What are the key properties of N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide?
N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 407.40 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 122196171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).