N-[(E)-5-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oct-5-en-3-yl]-3-fluoro-N-methylpyridine-4-carboxamide

C26H30FN5O2 — CID 138572580

IUPACN-[(E)-5-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oct-5-en-3-yl]-3-fluoro-N-methylpyridine-4-carboxamide
SMILESCC/C=C(\CC(CC)N(C)C(=O)c1ccncc1F)c1cc(NC(=O)C2CC2)nc2[nH]ccc12
InChIInChI=1S/C26H30FN5O2/c1-4-6-17(13-18(5-2)32(3)26(34)20-9-11-28-15-22(20)27)21-14-23(31-25(33)16-7-8-16)30-24-19(21)10-12-29-24/h6,9-12,14-16,18H,4-5,7-8,13H2,1-3H3,(H2,29,30,31,33)/b17-6+
InChIKeyBQZBWHHYVBDGQB-UBKPWBPPSA-N
MW463.56 g/mol
LogP5.18
Rot. Bonds9

About N-[(E)-5-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oct-5-en-3-yl]-3-fluoro-N-methylpyridine-4-carboxamide

N-[(E)-5-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oct-5-en-3-yl]-3-fluoro-N-methylpyridine-4-carboxamide (PubChem CID 138572580) has the molecular formula C26H30FN5O2 and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[(E)-5-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oct-5-en-3-yl]-3-fluoro-N-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-5-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oct-5-en-3-yl]-3-fluoro-N-methylpyridine-4-carboxamide
PubChem CID138572580
Molecular FormulaC26H30FN5O2
Molecular Weight463.56 g/mol
Exact Mass463.24
IUPAC NameN-[(E)-5-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oct-5-en-3-yl]-3-fluoro-N-methylpyridine-4-carboxamide
SMILESCC/C=C(\CC(CC)N(C)C(=O)c1ccncc1F)c1cc(NC(=O)C2CC2)nc2[nH]ccc12
InChIInChI=1S/C26H30FN5O2/c1-4-6-17(13-18(5-2)32(3)26(34)20-9-11-28-15-22(20)27)21-14-23(31-25(33)16-7-8-16)30-24-19(21)10-12-29-24/h6,9-12,14-16,18H,4-5,7-8,13H2,1-3H3,(H2,29,30,31,33)/b17-6+
InChIKeyBQZBWHHYVBDGQB-UBKPWBPPSA-N
XLogP5.18
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(E)-5-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oct-5-en-3-yl]-3-fluoro-N-methylpyridine-4-carboxamide with MolForge

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Related Compounds

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
cyclopropanecarboxamide;N-[4-[9-(3-fluoropyridine-4-carbonyl)-9-azabicyclo[3.3.1]non-2-en-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 161220367
N-[4-[(3S)-3-[ethylsulfonyl(methyl)amino]pyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560810
N-[4-[(3R)-3-[ethylsulfonyl(methyl)amino]pyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 142752270
N-cyclohexyl-3-fluoro-N-methylpyridine-4-carboxamide
CID 115645270
N-[4-[4-(ethylsulfonylamino)-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopentanecarboxamide
CID 138561457
N-[3-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 163251781
N-[4-[8-(ethylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560919
3-fluoro-N,N-dimethylpyridine-4-carboxamide
CID 64950687
N-cyclopentyl-N-ethyl-3-fluoropyridine-4-carboxamide
CID 115645775
N-[4-[4-[amino(propylsulfonyl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138561553
N-[4-(8-butanethioyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 161158312

Frequently Asked Questions

What is the IUPAC name of N-[(E)-5-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oct-5-en-3-yl]-3-fluoro-N-methylpyridine-4-carboxamide?
The IUPAC name of N-[(E)-5-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oct-5-en-3-yl]-3-fluoro-N-methylpyridine-4-carboxamide (CID 138572580) is N-[(E)-5-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oct-5-en-3-yl]-3-fluoro-N-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-5-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oct-5-en-3-yl]-3-fluoro-N-methylpyridine-4-carboxamide?
The canonical SMILES for N-[(E)-5-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oct-5-en-3-yl]-3-fluoro-N-methylpyridine-4-carboxamide is CC/C=C(\CC(CC)N(C)C(=O)c1ccncc1F)c1cc(NC(=O)C2CC2)nc2[nH]ccc12.
What is the InChIKey of N-[(E)-5-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oct-5-en-3-yl]-3-fluoro-N-methylpyridine-4-carboxamide?
The InChIKey is BQZBWHHYVBDGQB-UBKPWBPPSA-N. The full InChI is InChI=1S/C26H30FN5O2/c1-4-6-17(13-18(5-2)32(3)26(34)20-9-11-28-15-22(20)27)21-14-23(31-25(33)16-7-8-16)30-24-19(21)10-12-29-24/h6,9-12,14-16,18H,4-5,7-8,13H2,1-3H3,(H2,29,30,31,33)/b17-6+.
What are the key properties of N-[(E)-5-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oct-5-en-3-yl]-3-fluoro-N-methylpyridine-4-carboxamide?
N-[(E)-5-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oct-5-en-3-yl]-3-fluoro-N-methylpyridine-4-carboxamide has a molecular weight of 463.56 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-5-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oct-5-en-3-yl]-3-fluoro-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 138572580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).