7-[5-[[3-(dimethylamino)-2,2-difluoro-3-oxopropyl]carbamoyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide

C27H31F2N7O4 — CID 138704473

IUPAC7-[5-[[3-(dimethylamino)-2,2-difluoro-3-oxopropyl]carbamoyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCN(C)C(=O)C(F)(F)CNC(=O)c1cnc(-c2ccc3cc(C(N)=O)cnn23)cc1NC12CCC(O)(CC1)CC2
InChIInChI=1S/C27H31F2N7O4/c1-35(2)24(39)27(28,29)15-32-23(38)18-14-31-20(21-4-3-17-11-16(22(30)37)13-33-36(17)21)12-19(18)34-25-5-8-26(40,9-6-25)10-7-25/h3-4,11-14,40H,5-10,15H2,1-2H3,(H2,30,37)(H,31,34)(H,32,38)
InChIKeyLQVRMAVFGBCVFT-UHFFFAOYSA-N
MW555.59 g/mol
LogP2.20
Rot. Bonds8

About 7-[5-[[3-(dimethylamino)-2,2-difluoro-3-oxopropyl]carbamoyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide

7-[5-[[3-(dimethylamino)-2,2-difluoro-3-oxopropyl]carbamoyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 138704473) has the molecular formula C27H31F2N7O4 and a molecular weight of 555.59 g/mol. Its IUPAC name is 7-[5-[[3-(dimethylamino)-2,2-difluoro-3-oxopropyl]carbamoyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name7-[5-[[3-(dimethylamino)-2,2-difluoro-3-oxopropyl]carbamoyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID138704473
Molecular FormulaC27H31F2N7O4
Molecular Weight555.59 g/mol
Exact Mass555.24
IUPAC Name7-[5-[[3-(dimethylamino)-2,2-difluoro-3-oxopropyl]carbamoyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCN(C)C(=O)C(F)(F)CNC(=O)c1cnc(-c2ccc3cc(C(N)=O)cnn23)cc1NC12CCC(O)(CC1)CC2
InChIInChI=1S/C27H31F2N7O4/c1-35(2)24(39)27(28,29)15-32-23(38)18-14-31-20(21-4-3-17-11-16(22(30)37)13-33-36(17)21)12-19(18)34-25-5-8-26(40,9-6-25)10-7-25/h3-4,11-14,40H,5-10,15H2,1-2H3,(H2,30,37)(H,31,34)(H,32,38)
InChIKeyLQVRMAVFGBCVFT-UHFFFAOYSA-N
XLogP2.20
TPSA154.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.59
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 7-[5-[[3-(dimethylamino)-2,2-difluoro-3-oxopropyl]carbamoyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[[3-(dimethylamino)-2,2-difluoro-3-oxopropyl]carbamoyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 7-[5-[[3-(dimethylamino)-2,2-difluoro-3-oxopropyl]carbamoyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 138704473) is 7-[5-[[3-(dimethylamino)-2,2-difluoro-3-oxopropyl]carbamoyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 7-[5-[[3-(dimethylamino)-2,2-difluoro-3-oxopropyl]carbamoyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 7-[5-[[3-(dimethylamino)-2,2-difluoro-3-oxopropyl]carbamoyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide is CN(C)C(=O)C(F)(F)CNC(=O)c1cnc(-c2ccc3cc(C(N)=O)cnn23)cc1NC12CCC(O)(CC1)CC2.
What is the InChIKey of 7-[5-[[3-(dimethylamino)-2,2-difluoro-3-oxopropyl]carbamoyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is LQVRMAVFGBCVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7O4/c1-35(2)24(39)27(28,29)15-32-23(38)18-14-31-20(21-4-3-17-11-16(22(30)37)13-33-36(17)21)12-19(18)34-25-5-8-26(40,9-6-25)10-7-25/h3-4,11-14,40H,5-10,15H2,1-2H3,(H2,30,37)(H,31,34)(H,32,38).
What are the key properties of 7-[5-[[3-(dimethylamino)-2,2-difluoro-3-oxopropyl]carbamoyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
7-[5-[[3-(dimethylamino)-2,2-difluoro-3-oxopropyl]carbamoyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 555.59 g/mol, XLogP of 2.20, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[[3-(dimethylamino)-2,2-difluoro-3-oxopropyl]carbamoyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 138704473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).