N-[4-[(3R)-1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

C20H21N5O2 — CID 138561019

IUPACN-[4-[(3R)-1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESC[C@H]1CN(C(=O)CC#N)CC=C1c1cc(NC(=O)C2CC2)nc2[nH]ccc12
InChIInChI=1S/C20H21N5O2/c1-12-11-25(18(26)4-7-21)9-6-14(12)16-10-17(24-20(27)13-2-3-13)23-19-15(16)5-8-22-19/h5-6,8,10,12-13H,2-4,9,11H2,1H3,(H2,22,23,24,27)/t12-/m0/s1
InChIKeyMBLFXNXPTPLALD-LBPRGKRZSA-N
MW363.42 g/mol
LogP2.69
Rot. Bonds4

About N-[4-[(3R)-1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

N-[4-[(3R)-1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 138561019) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[4-[(3R)-1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[(3R)-1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID138561019
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC NameN-[4-[(3R)-1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESC[C@H]1CN(C(=O)CC#N)CC=C1c1cc(NC(=O)C2CC2)nc2[nH]ccc12
InChIInChI=1S/C20H21N5O2/c1-12-11-25(18(26)4-7-21)9-6-14(12)16-10-17(24-20(27)13-2-3-13)23-19-15(16)5-8-22-19/h5-6,8,10,12-13H,2-4,9,11H2,1H3,(H2,22,23,24,27)/t12-/m0/s1
InChIKeyMBLFXNXPTPLALD-LBPRGKRZSA-N
XLogP2.69
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(3S)-1-[2-(1-cyanocyclopropyl)acetyl]-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138561705
N-[4-[1-(3,5-difluorobenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560708
N-[4-[1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide
CID 154633693
N-[4-[1-(3-acetylbenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138561483
N-[4-[1-(2-cyanoacetyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560717
N-[4-[(3S)-1-(2-isocyano-3-methylbut-2-enoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 159592920
N-[4-[1-(3-fluoropyridine-4-carbonyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560764
N-[4-[1-[2-(1-cyanocyclopropyl)acetyl]-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
CID 138572234
N-[4-[1-(2-cyanoethyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138565855
N-[4-[1-(3-acetylbenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
CID 138572184
N-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138561871
N-[4-[2-cyano-4-(propylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560804

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[(3R)-1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (CID 138561019) is N-[4-[(3R)-1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[(3R)-1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[(3R)-1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is C[C@H]1CN(C(=O)CC#N)CC=C1c1cc(NC(=O)C2CC2)nc2[nH]ccc12.
What is the InChIKey of N-[4-[(3R)-1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is MBLFXNXPTPLALD-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-12-11-25(18(26)4-7-21)9-6-14(12)16-10-17(24-20(27)13-2-3-13)23-19-15(16)5-8-22-19/h5-6,8,10,12-13H,2-4,9,11H2,1H3,(H2,22,23,24,27)/t12-/m0/s1.
What are the key properties of N-[4-[(3R)-1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[4-[(3R)-1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 363.42 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138561019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).