tert-butyl N-[(5R)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate

C31H34F3N5O3 — CID 144671579

IUPACtert-butyl N-[(5R)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate
SMILESC[C@@H]1CC(NC(=O)OC(C)(C)C)CN(c2c(NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)cnc3c2CCC3)C1
InChIInChI=1S/C31H34F3N5O3/c1-17-13-18(36-30(41)42-31(2,3)4)16-39(15-17)28-19-7-5-10-23(19)35-14-25(28)38-29(40)24-12-11-22(34)27(37-24)26-20(32)8-6-9-21(26)33/h6,8-9,11-12,14,17-18H,5,7,10,13,15-16H2,1-4H3,(H,36,41)(H,38,40)/t17-,18?/m1/s1
InChIKeyFXFHBASNVMBWJC-QNSVNVJESA-N
MW581.64 g/mol
LogP6.04
Rot. Bonds5

About tert-butyl N-[(5R)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate

tert-butyl N-[(5R)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate (PubChem CID 144671579) has the molecular formula C31H34F3N5O3 and a molecular weight of 581.64 g/mol. Its IUPAC name is tert-butyl N-[(5R)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5R)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate
PubChem CID144671579
Molecular FormulaC31H34F3N5O3
Molecular Weight581.64 g/mol
Exact Mass581.26
IUPAC Nametert-butyl N-[(5R)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate
SMILESC[C@@H]1CC(NC(=O)OC(C)(C)C)CN(c2c(NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)cnc3c2CCC3)C1
InChIInChI=1S/C31H34F3N5O3/c1-17-13-18(36-30(41)42-31(2,3)4)16-39(15-17)28-19-7-5-10-23(19)35-14-25(28)38-29(40)24-12-11-22(34)27(37-24)26-20(32)8-6-9-21(26)33/h6,8-9,11-12,14,17-18H,5,7,10,13,15-16H2,1-4H3,(H,36,41)(H,38,40)/t17-,18?/m1/s1
InChIKeyFXFHBASNVMBWJC-QNSVNVJESA-N
XLogP6.04
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(5R)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate with MolForge

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Related Compounds

[1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid
CID 90284750
tert-butyl N-[1-[3-[[6-(4-ethoxy-2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate
CID 123710824
tert-butyl-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid
CID 138734047
tert-butyl N-[(3S,5R)-1-[3-[[6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate
CID 86726835
tert-butyl N-[2-(2,6-difluorophenyl)-4-[[4-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,3-dihydrofuro[2,3-b]pyridin-5-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 123470899
[3-[[6-(2,6-difluoro-4-methylsulfanylphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate
CID 86726780
2-[3-[[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]acetic acid
CID 172764276
[3-[[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate;molecular hydrogen
CID 144671599
6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-5-fluoropyridine-2-carboxamide
CID 163801064
tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[5-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate
CID 86726808
N-[4-(3-amino-4-hydroxy-5-methylpiperidin-1-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;phosphoric acid
CID 154701338
N-[(7R)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;benzoic acid
CID 126673673

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(5R)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate (CID 144671579) is tert-butyl N-[(5R)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5R)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5R)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate is C[C@@H]1CC(NC(=O)OC(C)(C)C)CN(c2c(NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)cnc3c2CCC3)C1.
What is the InChIKey of tert-butyl N-[(5R)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate?
The InChIKey is FXFHBASNVMBWJC-QNSVNVJESA-N. The full InChI is InChI=1S/C31H34F3N5O3/c1-17-13-18(36-30(41)42-31(2,3)4)16-39(15-17)28-19-7-5-10-23(19)35-14-25(28)38-29(40)24-12-11-22(34)27(37-24)26-20(32)8-6-9-21(26)33/h6,8-9,11-12,14,17-18H,5,7,10,13,15-16H2,1-4H3,(H,36,41)(H,38,40)/t17-,18?/m1/s1.
What are the key properties of tert-butyl N-[(5R)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate?
tert-butyl N-[(5R)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate has a molecular weight of 581.64 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5R)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 144671579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).