[(1S,3R,5S)-3-[3-[[3-amino-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl] carbamate

C29H30F3N5O4 — CID 70655500

IUPAC[(1S,3R,5S)-3-[3-[[3-amino-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl] carbamate
SMILESC[C@@H]1C[C@H](OC(N)=O)C[C@H](c2ccncc2NC(=O)c2nc(-c3c(F)cc(C4(O)CCC4)cc3F)c(F)cc2N)C1
InChIInChI=1S/C29H30F3N5O4/c1-14-7-15(9-17(8-14)41-28(34)39)18-3-6-35-13-23(18)36-27(38)26-22(33)12-21(32)25(37-26)24-19(30)10-16(11-20(24)31)29(40)4-2-5-29/h3,6,10-15,17,40H,2,4-5,7-9,33H2,1H3,(H2,34,39)(H,36,38)/t14-,15+,17-/m0/s1
InChIKeyMXXXYGCYBIUDJD-UXLLHSPISA-N
MW569.58 g/mol
LogP5.13
Rot. Bonds6

About [(1S,3R,5S)-3-[3-[[3-amino-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl] carbamate

[(1S,3R,5S)-3-[3-[[3-amino-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl] carbamate (PubChem CID 70655500) has the molecular formula C29H30F3N5O4 and a molecular weight of 569.58 g/mol. Its IUPAC name is [(1S,3R,5S)-3-[3-[[3-amino-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl] carbamate.

Molecular Properties

Compound Name[(1S,3R,5S)-3-[3-[[3-amino-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl] carbamate
PubChem CID70655500
Molecular FormulaC29H30F3N5O4
Molecular Weight569.58 g/mol
Exact Mass569.22
IUPAC Name[(1S,3R,5S)-3-[3-[[3-amino-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl] carbamate
SMILESC[C@@H]1C[C@H](OC(N)=O)C[C@H](c2ccncc2NC(=O)c2nc(-c3c(F)cc(C4(O)CCC4)cc3F)c(F)cc2N)C1
InChIInChI=1S/C29H30F3N5O4/c1-14-7-15(9-17(8-14)41-28(34)39)18-3-6-35-13-23(18)36-27(38)26-22(33)12-21(32)25(37-26)24-19(30)10-16(11-20(24)31)29(40)4-2-5-29/h3,6,10-15,17,40H,2,4-5,7-9,33H2,1H3,(H2,34,39)(H,36,38)/t14-,15+,17-/m0/s1
InChIKeyMXXXYGCYBIUDJD-UXLLHSPISA-N
XLogP5.13
TPSA153.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.58
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(1S,3R,5S)-3-[3-[[3-amino-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5S)-3-[3-[[3-amino-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl] carbamate?
The IUPAC name of [(1S,3R,5S)-3-[3-[[3-amino-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl] carbamate (CID 70655500) is [(1S,3R,5S)-3-[3-[[3-amino-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl] carbamate.
What is the SMILES notation for [(1S,3R,5S)-3-[3-[[3-amino-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl] carbamate?
The canonical SMILES for [(1S,3R,5S)-3-[3-[[3-amino-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl] carbamate is C[C@@H]1C[C@H](OC(N)=O)C[C@H](c2ccncc2NC(=O)c2nc(-c3c(F)cc(C4(O)CCC4)cc3F)c(F)cc2N)C1.
What is the InChIKey of [(1S,3R,5S)-3-[3-[[3-amino-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl] carbamate?
The InChIKey is MXXXYGCYBIUDJD-UXLLHSPISA-N. The full InChI is InChI=1S/C29H30F3N5O4/c1-14-7-15(9-17(8-14)41-28(34)39)18-3-6-35-13-23(18)36-27(38)26-22(33)12-21(32)25(37-26)24-19(30)10-16(11-20(24)31)29(40)4-2-5-29/h3,6,10-15,17,40H,2,4-5,7-9,33H2,1H3,(H2,34,39)(H,36,38)/t14-,15+,17-/m0/s1.
What are the key properties of [(1S,3R,5S)-3-[3-[[3-amino-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl] carbamate?
[(1S,3R,5S)-3-[3-[[3-amino-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl] carbamate has a molecular weight of 569.58 g/mol, XLogP of 5.13, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5S)-3-[3-[[3-amino-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl] carbamate is sourced from PubChem (CID 70655500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).