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

C36H38Cl2F2N12O3 — CID 164964815

IUPAC2-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
SMILESNC1CCN(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
InChIInChI=1S/C18H18ClFN6O.C12H15ClN4.C6H5FN2O2/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)
InChIKeyCIJAGEXOCHBBQN-UHFFFAOYSA-N
MW795.68 g/mol
LogP5.38
Rot. Bonds5

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

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 (PubChem CID 164964815) has the molecular formula C36H38Cl2F2N12O3 and a molecular weight of 795.68 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.

Molecular Properties

Compound Name2-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
PubChem CID164964815
Molecular FormulaC36H38Cl2F2N12O3
Molecular Weight795.68 g/mol
Exact Mass794.25
IUPAC Name2-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
SMILESNC1CCN(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
InChIInChI=1S/C18H18ClFN6O.C12H15ClN4.C6H5FN2O2/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)
InChIKeyCIJAGEXOCHBBQN-UHFFFAOYSA-N
XLogP5.38
TPSA234.08 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500795.68
LogP ≤ 55.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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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?
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 (CID 164964815) 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.
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?
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 is 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?
The InChIKey is CIJAGEXOCHBBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN6O.C12H15ClN4.C6H5FN2O2/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).
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?
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 has a molecular weight of 795.68 g/mol, XLogP of 5.38, 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 is sourced from PubChem (CID 164964815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).