4-[[(1R,5S)-8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C22H22FN5O2 — CID 70792171

IUPAC4-[[(1R,5S)-8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESNC(=O)c1cnc2[nH]ccc2c1NC1C[C@H]2CC[C@@H](C1)N2C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H22FN5O2/c23-13-3-1-12(2-4-13)22(30)28-15-5-6-16(28)10-14(9-15)27-19-17-7-8-25-21(17)26-11-18(19)20(24)29/h1-4,7-8,11,14-16H,5-6,9-10H2,(H2,24,29)(H2,25,26,27)/t14?,15-,16+
InChIKeyLDRWWZMYERGWTC-MQVJKMGUSA-N
MW407.45 g/mol
LogP3.05
Rot. Bonds4

About 4-[[(1R,5S)-8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

4-[[(1R,5S)-8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 70792171) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is 4-[[(1R,5S)-8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[[(1R,5S)-8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID70792171
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name4-[[(1R,5S)-8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESNC(=O)c1cnc2[nH]ccc2c1NC1C[C@H]2CC[C@@H](C1)N2C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H22FN5O2/c23-13-3-1-12(2-4-13)22(30)28-15-5-6-16(28)10-14(9-15)27-19-17-7-8-25-21(17)26-11-18(19)20(24)29/h1-4,7-8,11,14-16H,5-6,9-10H2,(H2,24,29)(H2,25,26,27)/t14?,15-,16+
InChIKeyLDRWWZMYERGWTC-MQVJKMGUSA-N
XLogP3.05
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,5S)-8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-[[(1R,5S)-8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 70792171) is 4-[[(1R,5S)-8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[[(1R,5S)-8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[[(1R,5S)-8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is NC(=O)c1cnc2[nH]ccc2c1NC1C[C@H]2CC[C@@H](C1)N2C(=O)c1ccc(F)cc1.
What is the InChIKey of 4-[[(1R,5S)-8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is LDRWWZMYERGWTC-MQVJKMGUSA-N. The full InChI is InChI=1S/C22H22FN5O2/c23-13-3-1-12(2-4-13)22(30)28-15-5-6-16(28)10-14(9-15)27-19-17-7-8-25-21(17)26-11-18(19)20(24)29/h1-4,7-8,11,14-16H,5-6,9-10H2,(H2,24,29)(H2,25,26,27)/t14?,15-,16+.
What are the key properties of 4-[[(1R,5S)-8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
4-[[(1R,5S)-8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,5S)-8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 70792171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).