6-[[3-[(3S,9S)-17-fluoro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-hydroxypropyl]amino]pyridine-3-carbonitrile

C28H30FN5O — CID 154927455

IUPAC6-[[3-[(3S,9S)-17-fluoro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-hydroxypropyl]amino]pyridine-3-carbonitrile
SMILESC[C@]12CCC3c4cccc(F)c4CCC3C1C(CCC(O)Nc1ccc(C#N)cn1)c1cn[nH]c12
InChIInChI=1S/C28H30FN5O/c1-28-12-11-18-17-3-2-4-23(29)19(17)6-7-20(18)26(28)21(22-15-32-34-27(22)28)8-10-25(35)33-24-9-5-16(13-30)14-31-24/h2-5,9,14-15,18,20-21,25-26,35H,6-8,10-12H2,1H3,(H,31,33)(H,32,34)/t18?,20?,21?,25?,26?,28-/m0/s1
InChIKeyKZJRPMQVOHSQJH-DIKSSXSRSA-N
MW471.58 g/mol
LogP5.14
Rot. Bonds5

About 6-[[3-[(3S,9S)-17-fluoro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-hydroxypropyl]amino]pyridine-3-carbonitrile

6-[[3-[(3S,9S)-17-fluoro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-hydroxypropyl]amino]pyridine-3-carbonitrile (PubChem CID 154927455) has the molecular formula C28H30FN5O and a molecular weight of 471.58 g/mol. Its IUPAC name is 6-[[3-[(3S,9S)-17-fluoro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-hydroxypropyl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[3-[(3S,9S)-17-fluoro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-hydroxypropyl]amino]pyridine-3-carbonitrile
PubChem CID154927455
Molecular FormulaC28H30FN5O
Molecular Weight471.58 g/mol
Exact Mass471.24
IUPAC Name6-[[3-[(3S,9S)-17-fluoro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-hydroxypropyl]amino]pyridine-3-carbonitrile
SMILESC[C@]12CCC3c4cccc(F)c4CCC3C1C(CCC(O)Nc1ccc(C#N)cn1)c1cn[nH]c12
InChIInChI=1S/C28H30FN5O/c1-28-12-11-18-17-3-2-4-23(29)19(17)6-7-20(18)26(28)21(22-15-32-34-27(22)28)8-10-25(35)33-24-9-5-16(13-30)14-31-24/h2-5,9,14-15,18,20-21,25-26,35H,6-8,10-12H2,1H3,(H,31,33)(H,32,34)/t18?,20?,21?,25?,26?,28-/m0/s1
InChIKeyKZJRPMQVOHSQJH-DIKSSXSRSA-N
XLogP5.14
TPSA97.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-[[3-[(3S,9S)-17-fluoro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-hydroxypropyl]amino]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[(3S,9S)-17-fluoro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-hydroxypropyl]amino]pyridine-3-carbonitrile?
The IUPAC name of 6-[[3-[(3S,9S)-17-fluoro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-hydroxypropyl]amino]pyridine-3-carbonitrile (CID 154927455) is 6-[[3-[(3S,9S)-17-fluoro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-hydroxypropyl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[3-[(3S,9S)-17-fluoro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-hydroxypropyl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[3-[(3S,9S)-17-fluoro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-hydroxypropyl]amino]pyridine-3-carbonitrile is C[C@]12CCC3c4cccc(F)c4CCC3C1C(CCC(O)Nc1ccc(C#N)cn1)c1cn[nH]c12.
What is the InChIKey of 6-[[3-[(3S,9S)-17-fluoro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-hydroxypropyl]amino]pyridine-3-carbonitrile?
The InChIKey is KZJRPMQVOHSQJH-DIKSSXSRSA-N. The full InChI is InChI=1S/C28H30FN5O/c1-28-12-11-18-17-3-2-4-23(29)19(17)6-7-20(18)26(28)21(22-15-32-34-27(22)28)8-10-25(35)33-24-9-5-16(13-30)14-31-24/h2-5,9,14-15,18,20-21,25-26,35H,6-8,10-12H2,1H3,(H,31,33)(H,32,34)/t18?,20?,21?,25?,26?,28-/m0/s1.
What are the key properties of 6-[[3-[(3S,9S)-17-fluoro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-hydroxypropyl]amino]pyridine-3-carbonitrile?
6-[[3-[(3S,9S)-17-fluoro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-hydroxypropyl]amino]pyridine-3-carbonitrile has a molecular weight of 471.58 g/mol, XLogP of 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[(3S,9S)-17-fluoro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-hydroxypropyl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 154927455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).