9H-fluoren-9-ylmethyl N-[3-[benzenesulfonyl-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]amino]-3-oxopropyl]carbamate

C38H39FN6O5S — CID 67343545

IUPAC9H-fluoren-9-ylmethyl N-[3-[benzenesulfonyl-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]amino]-3-oxopropyl]carbamate
SMILESCCN1CC[C@@H](Nc2c(N(C(=O)CCNC(=O)OCC3c4ccccc4-c4ccccc43)S(=O)(=O)c3ccccc3)cnc3[nH]ccc23)[C@@H](F)C1
InChIInChI=1S/C38H39FN6O5S/c1-2-44-21-18-33(32(39)23-44)43-36-30-16-19-40-37(30)42-22-34(36)45(51(48,49)25-10-4-3-5-11-25)35(46)17-20-41-38(47)50-24-31-28-14-8-6-12-26(28)27-13-7-9-15-29(27)31/h3-16,19,22,31-33H,2,17-18,20-21,23-24H2,1H3,(H,41,47)(H2,40,42,43)/t32-,33+/m0/s1
InChIKeyFCEOZTVYZRYBGG-JHOUSYSJSA-N
MW710.83 g/mol
LogP6.06
Rot. Bonds11

About 9H-fluoren-9-ylmethyl N-[3-[benzenesulfonyl-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]amino]-3-oxopropyl]carbamate

9H-fluoren-9-ylmethyl N-[3-[benzenesulfonyl-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]amino]-3-oxopropyl]carbamate (PubChem CID 67343545) has the molecular formula C38H39FN6O5S and a molecular weight of 710.83 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-[benzenesulfonyl-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3-[benzenesulfonyl-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]amino]-3-oxopropyl]carbamate
PubChem CID67343545
Molecular FormulaC38H39FN6O5S
Molecular Weight710.83 g/mol
Exact Mass710.27
IUPAC Name9H-fluoren-9-ylmethyl N-[3-[benzenesulfonyl-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]amino]-3-oxopropyl]carbamate
SMILESCCN1CC[C@@H](Nc2c(N(C(=O)CCNC(=O)OCC3c4ccccc4-c4ccccc43)S(=O)(=O)c3ccccc3)cnc3[nH]ccc23)[C@@H](F)C1
InChIInChI=1S/C38H39FN6O5S/c1-2-44-21-18-33(32(39)23-44)43-36-30-16-19-40-37(30)42-22-34(36)45(51(48,49)25-10-4-3-5-11-25)35(46)17-20-41-38(47)50-24-31-28-14-8-6-12-26(28)27-13-7-9-15-29(27)31/h3-16,19,22,31-33H,2,17-18,20-21,23-24H2,1H3,(H,41,47)(H2,40,42,43)/t32-,33+/m0/s1
InChIKeyFCEOZTVYZRYBGG-JHOUSYSJSA-N
XLogP6.06
TPSA136.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.83
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[benzenesulfonyl-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]amino]-3-oxopropyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[benzenesulfonyl-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]amino]-3-oxopropyl]carbamate (CID 67343545) is 9H-fluoren-9-ylmethyl N-[3-[benzenesulfonyl-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-[benzenesulfonyl-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-[benzenesulfonyl-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]amino]-3-oxopropyl]carbamate is CCN1CC[C@@H](Nc2c(N(C(=O)CCNC(=O)OCC3c4ccccc4-c4ccccc43)S(=O)(=O)c3ccccc3)cnc3[nH]ccc23)[C@@H](F)C1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-[benzenesulfonyl-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]amino]-3-oxopropyl]carbamate?
The InChIKey is FCEOZTVYZRYBGG-JHOUSYSJSA-N. The full InChI is InChI=1S/C38H39FN6O5S/c1-2-44-21-18-33(32(39)23-44)43-36-30-16-19-40-37(30)42-22-34(36)45(51(48,49)25-10-4-3-5-11-25)35(46)17-20-41-38(47)50-24-31-28-14-8-6-12-26(28)27-13-7-9-15-29(27)31/h3-16,19,22,31-33H,2,17-18,20-21,23-24H2,1H3,(H,41,47)(H2,40,42,43)/t32-,33+/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-[benzenesulfonyl-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]amino]-3-oxopropyl]carbamate?
9H-fluoren-9-ylmethyl N-[3-[benzenesulfonyl-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 710.83 g/mol, XLogP of 6.06, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[3-[benzenesulfonyl-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 67343545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).