1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylic acid

C25H26N6O3 — CID 86279238

IUPAC1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylic acid
SMILESCn1ncc(-c2ccc(C(=O)N(c3nccc4ccn(C)c34)[C@@H]3CCCNC3)cc2)c1C(=O)O
InChIInChI=1S/C25H26N6O3/c1-29-13-10-17-9-12-27-23(21(17)29)31(19-4-3-11-26-14-19)24(32)18-7-5-16(6-8-18)20-15-28-30(2)22(20)25(33)34/h5-10,12-13,15,19,26H,3-4,11,14H2,1-2H3,(H,33,34)/t19-/m1/s1
InChIKeyIOHAAGRRFZIREZ-LJQANCHMSA-N
MW458.52 g/mol
LogP3.07
Rot. Bonds5

About 1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylic acid

1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylic acid (PubChem CID 86279238) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylic acid
PubChem CID86279238
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylic acid
SMILESCn1ncc(-c2ccc(C(=O)N(c3nccc4ccn(C)c34)[C@@H]3CCCNC3)cc2)c1C(=O)O
InChIInChI=1S/C25H26N6O3/c1-29-13-10-17-9-12-27-23(21(17)29)31(19-4-3-11-26-14-19)24(32)18-7-5-16(6-8-18)20-15-28-30(2)22(20)25(33)34/h5-10,12-13,15,19,26H,3-4,11,14H2,1-2H3,(H,33,34)/t19-/m1/s1
InChIKeyIOHAAGRRFZIREZ-LJQANCHMSA-N
XLogP3.07
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylic acid (CID 86279238) is 1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylic acid is Cn1ncc(-c2ccc(C(=O)N(c3nccc4ccn(C)c34)[C@@H]3CCCNC3)cc2)c1C(=O)O.
What is the InChIKey of 1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylic acid?
The InChIKey is IOHAAGRRFZIREZ-LJQANCHMSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-29-13-10-17-9-12-27-23(21(17)29)31(19-4-3-11-26-14-19)24(32)18-7-5-16(6-8-18)20-15-28-30(2)22(20)25(33)34/h5-10,12-13,15,19,26H,3-4,11,14H2,1-2H3,(H,33,34)/t19-/m1/s1.
What are the key properties of 1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylic acid?
1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylic acid has a molecular weight of 458.52 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 86279238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).