2-amino-N-[1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]-5-fluoropyridine-4-carboxamide;2-amino-5-fluoropyridine-4-carboxylic acid;1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;methane

C37H42Cl2F2N12O3 — CID 160638689

About 2-amino-N-[1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]-5-fluoropyridine-4-carboxamide;2-amino-5-fluoropyridine-4-carboxylic acid;1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;methane

2-amino-N-[1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]-5-fluoropyridine-4-carboxamide;2-amino-5-fluoropyridine-4-carboxylic acid;1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;methane (PubChem CID 160638689) has the molecular formula C37H42Cl2F2N12O3 and a molecular weight of 811.73 g/mol. Its IUPAC name is 2-amino-N-[1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]-5-fluoropyridine-4-carboxamide;2-amino-5-fluoropyridine-4-carboxylic acid;1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;methane.

Molecular Properties

• Compound Name: 2-amino-N-[1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]-5-fluoropyridine-4-carboxamide;2-amino-5-fluoropyridine-4-carboxylic acid;1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;methane
• PubChem CID: 160638689
• Molecular Formula: C37H42Cl2F2N12O3
• Molecular Weight: 811.73 g/mol
• Exact Mass: 810.28
• IUPAC Name: 2-amino-N-[1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]-5-fluoropyridine-4-carboxamide;2-amino-5-fluoropyridine-4-carboxylic acid;1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;methane
• SMILES: C.NC1CCN(c2ccnc3[nH]cc(Cl)c23)CC1.Nc1cc(C(=O)NC2CCN(c3ccnc4[nH]cc(Cl)c34)CC2)c(F)cn1.Nc1cc(C(=O)O)c(F)cn1
• InChI: InChI=1S/C18H18ClFN6O.C12H15ClN4.C6H5FN2O2.CH4/c19-12-8-24-17-16(12)14(1-4-22-17)26-5-2-10(3-6-26)25-18(27)11-7-15(21)23-9-13(11)20;13-9-7-16-12-11(9)10(1-4-15-12)17-5-2-8(14)3-6-17;7-4-2-9-5(8)1-3(4)6(10)11;/h1,4,7-10H,2-3,5-6H2,(H2,21,23)(H,22,24)(H,25,27);1,4,7-8H,2-3,5-6,14H2,(H,15,16);1-2H,(H2,8,9)(H,10,11);1H4
• InChIKey: RIWNKYFXXURAOK-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 234.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	811.73
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]-5-fluoropyridine-4-carboxamide;2-amino-5-fluoropyridine-4-carboxylic acid;1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;methane?

The IUPAC name of 2-amino-N-[1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]-5-fluoropyridine-4-carboxamide;2-amino-5-fluoropyridine-4-carboxylic acid;1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;methane (CID 160638689) is 2-amino-N-[1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]-5-fluoropyridine-4-carboxamide;2-amino-5-fluoropyridine-4-carboxylic acid;1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;methane.

What is the SMILES notation for 2-amino-N-[1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]-5-fluoropyridine-4-carboxamide;2-amino-5-fluoropyridine-4-carboxylic acid;1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;methane?

The canonical SMILES for 2-amino-N-[1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]-5-fluoropyridine-4-carboxamide;2-amino-5-fluoropyridine-4-carboxylic acid;1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;methane is C.NC1CCN(c2ccnc3[nH]cc(Cl)c23)CC1.Nc1cc(C(=O)NC2CCN(c3ccnc4[nH]cc(Cl)c34)CC2)c(F)cn1.Nc1cc(C(=O)O)c(F)cn1.

What is the InChIKey of 2-amino-N-[1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]-5-fluoropyridine-4-carboxamide;2-amino-5-fluoropyridine-4-carboxylic acid;1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;methane?

The InChIKey is RIWNKYFXXURAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN6O.C12H15ClN4.C6H5FN2O2.CH4/c19-12-8-24-17-16(12)14(1-4-22-17)26-5-2-10(3-6-26)25-18(27)11-7-15(21)23-9-13(11)20;13-9-7-16-12-11(9)10(1-4-15-12)17-5-2-8(14)3-6-17;7-4-2-9-5(8)1-3(4)6(10)11;/h1,4,7-10H,2-3,5-6H2,(H2,21,23)(H,22,24)(H,25,27);1,4,7-8H,2-3,5-6,14H2,(H,15,16);1-2H,(H2,8,9)(H,10,11);1H4.

What are the key properties of 2-amino-N-[1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]-5-fluoropyridine-4-carboxamide;2-amino-5-fluoropyridine-4-carboxylic acid;1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;methane?

2-amino-N-[1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]-5-fluoropyridine-4-carboxamide;2-amino-5-fluoropyridine-4-carboxylic acid;1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;methane has a molecular weight of 811.73 g/mol, XLogP of 6.01, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]-5-fluoropyridine-4-carboxamide;2-amino-5-fluoropyridine-4-carboxylic acid;1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;methane is sourced from PubChem (CID 160638689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).