1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-N-[(3R,4R)-4-(2-hydroxy-2-methylpropoxy)-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]pyrrolo[3,2-c]pyridine-6-carboxamide

C26H27F4N7O5S — CID 170631318

IUPAC1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-N-[(3R,4R)-4-(2-hydroxy-2-methylpropoxy)-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]pyrrolo[3,2-c]pyridine-6-carboxamide
SMILESCn1cc(S(=O)(=O)N2C[C@@H](NC(=O)c3cc4c(ccn4-c4ncc(C(F)(F)F)cc4F)cn3)[C@H](OCC(C)(C)O)C2)cn1
InChIInChI=1S/C26H27F4N7O5S/c1-25(2,39)14-42-22-13-36(43(40,41)17-10-33-35(3)11-17)12-20(22)34-24(38)19-7-21-15(8-31-19)4-5-37(21)23-18(27)6-16(9-32-23)26(28,29)30/h4-11,20,22,39H,12-14H2,1-3H3,(H,34,38)/t20-,22-/m1/s1
InChIKeyMJVIDMWNAKMYTG-IFMALSPDSA-N
MW625.61 g/mol
LogP2.27
Rot. Bonds8

About 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-N-[(3R,4R)-4-(2-hydroxy-2-methylpropoxy)-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]pyrrolo[3,2-c]pyridine-6-carboxamide

1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-N-[(3R,4R)-4-(2-hydroxy-2-methylpropoxy)-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]pyrrolo[3,2-c]pyridine-6-carboxamide (PubChem CID 170631318) has the molecular formula C26H27F4N7O5S and a molecular weight of 625.61 g/mol. Its IUPAC name is 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-N-[(3R,4R)-4-(2-hydroxy-2-methylpropoxy)-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]pyrrolo[3,2-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-N-[(3R,4R)-4-(2-hydroxy-2-methylpropoxy)-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]pyrrolo[3,2-c]pyridine-6-carboxamide
PubChem CID170631318
Molecular FormulaC26H27F4N7O5S
Molecular Weight625.61 g/mol
Exact Mass625.17
IUPAC Name1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-N-[(3R,4R)-4-(2-hydroxy-2-methylpropoxy)-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]pyrrolo[3,2-c]pyridine-6-carboxamide
SMILESCn1cc(S(=O)(=O)N2C[C@@H](NC(=O)c3cc4c(ccn4-c4ncc(C(F)(F)F)cc4F)cn3)[C@H](OCC(C)(C)O)C2)cn1
InChIInChI=1S/C26H27F4N7O5S/c1-25(2,39)14-42-22-13-36(43(40,41)17-10-33-35(3)11-17)12-20(22)34-24(38)19-7-21-15(8-31-19)4-5-37(21)23-18(27)6-16(9-32-23)26(28,29)30/h4-11,20,22,39H,12-14H2,1-3H3,(H,34,38)/t20-,22-/m1/s1
InChIKeyMJVIDMWNAKMYTG-IFMALSPDSA-N
XLogP2.27
TPSA144.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.61
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-N-[(3R,4R)-4-(2-hydroxy-2-methylpropoxy)-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]pyrrolo[3,2-c]pyridine-6-carboxamide?
The IUPAC name of 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-N-[(3R,4R)-4-(2-hydroxy-2-methylpropoxy)-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]pyrrolo[3,2-c]pyridine-6-carboxamide (CID 170631318) is 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-N-[(3R,4R)-4-(2-hydroxy-2-methylpropoxy)-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]pyrrolo[3,2-c]pyridine-6-carboxamide.
What is the SMILES notation for 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-N-[(3R,4R)-4-(2-hydroxy-2-methylpropoxy)-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]pyrrolo[3,2-c]pyridine-6-carboxamide?
The canonical SMILES for 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-N-[(3R,4R)-4-(2-hydroxy-2-methylpropoxy)-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]pyrrolo[3,2-c]pyridine-6-carboxamide is Cn1cc(S(=O)(=O)N2C[C@@H](NC(=O)c3cc4c(ccn4-c4ncc(C(F)(F)F)cc4F)cn3)[C@H](OCC(C)(C)O)C2)cn1.
What is the InChIKey of 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-N-[(3R,4R)-4-(2-hydroxy-2-methylpropoxy)-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]pyrrolo[3,2-c]pyridine-6-carboxamide?
The InChIKey is MJVIDMWNAKMYTG-IFMALSPDSA-N. The full InChI is InChI=1S/C26H27F4N7O5S/c1-25(2,39)14-42-22-13-36(43(40,41)17-10-33-35(3)11-17)12-20(22)34-24(38)19-7-21-15(8-31-19)4-5-37(21)23-18(27)6-16(9-32-23)26(28,29)30/h4-11,20,22,39H,12-14H2,1-3H3,(H,34,38)/t20-,22-/m1/s1.
What are the key properties of 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-N-[(3R,4R)-4-(2-hydroxy-2-methylpropoxy)-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]pyrrolo[3,2-c]pyridine-6-carboxamide?
1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-N-[(3R,4R)-4-(2-hydroxy-2-methylpropoxy)-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]pyrrolo[3,2-c]pyridine-6-carboxamide has a molecular weight of 625.61 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-N-[(3R,4R)-4-(2-hydroxy-2-methylpropoxy)-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]pyrrolo[3,2-c]pyridine-6-carboxamide is sourced from PubChem (CID 170631318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).