N-tert-butylsulfonyl-5-[4-fluoro-2-[3-fluoro-5-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide

C27H32F2N4O5S — CID 123296409

IUPACN-tert-butylsulfonyl-5-[4-fluoro-2-[3-fluoro-5-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
SMILESCC(C)(C)S(=O)(=O)NC(=O)c1cnn2ccc(N3CC(F)CC3c3cc(F)cc(OC4CCOCC4)c3)cc12
InChIInChI=1S/C27H32F2N4O5S/c1-27(2,3)39(35,36)31-26(34)23-15-30-33-7-4-20(14-25(23)33)32-16-19(29)13-24(32)17-10-18(28)12-22(11-17)38-21-5-8-37-9-6-21/h4,7,10-12,14-15,19,21,24H,5-6,8-9,13,16H2,1-3H3,(H,31,34)
InChIKeySMFCXZYKQCOPCK-UHFFFAOYSA-N
MW562.64 g/mol
LogP4.18
Rot. Bonds6

About N-tert-butylsulfonyl-5-[4-fluoro-2-[3-fluoro-5-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide

N-tert-butylsulfonyl-5-[4-fluoro-2-[3-fluoro-5-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide (PubChem CID 123296409) has the molecular formula C27H32F2N4O5S and a molecular weight of 562.64 g/mol. Its IUPAC name is N-tert-butylsulfonyl-5-[4-fluoro-2-[3-fluoro-5-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-tert-butylsulfonyl-5-[4-fluoro-2-[3-fluoro-5-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
PubChem CID123296409
Molecular FormulaC27H32F2N4O5S
Molecular Weight562.64 g/mol
Exact Mass562.21
IUPAC NameN-tert-butylsulfonyl-5-[4-fluoro-2-[3-fluoro-5-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
SMILESCC(C)(C)S(=O)(=O)NC(=O)c1cnn2ccc(N3CC(F)CC3c3cc(F)cc(OC4CCOCC4)c3)cc12
InChIInChI=1S/C27H32F2N4O5S/c1-27(2,3)39(35,36)31-26(34)23-15-30-33-7-4-20(14-25(23)33)32-16-19(29)13-24(32)17-10-18(28)12-22(11-17)38-21-5-8-37-9-6-21/h4,7,10-12,14-15,19,21,24H,5-6,8-9,13,16H2,1-3H3,(H,31,34)
InChIKeySMFCXZYKQCOPCK-UHFFFAOYSA-N
XLogP4.18
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.64
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

US11787810, Example 113
CID 162358878
(18S)-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-20,20-dimethyl-10,10-dioxo-10lambda6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
CID 139399897
US11787810, Example 31
CID 162358855
US11787810, Example 69
CID 162358931
US11787810, Example 71
CID 162358959
US11787810, Example 76b
CID 162358984
US11787810, Example 76a
CID 162359035
US11787810, Example 94
CID 162359065
US11787810, Example 75b
CID 162359083
US11787810, Example 9
CID 162359085
US11787810, Example 32
CID 162359115
US11787810, Example 62a
CID 162359128

Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfonyl-5-[4-fluoro-2-[3-fluoro-5-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide?
The IUPAC name of N-tert-butylsulfonyl-5-[4-fluoro-2-[3-fluoro-5-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide (CID 123296409) is N-tert-butylsulfonyl-5-[4-fluoro-2-[3-fluoro-5-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide.
What is the SMILES notation for N-tert-butylsulfonyl-5-[4-fluoro-2-[3-fluoro-5-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide?
The canonical SMILES for N-tert-butylsulfonyl-5-[4-fluoro-2-[3-fluoro-5-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide is CC(C)(C)S(=O)(=O)NC(=O)c1cnn2ccc(N3CC(F)CC3c3cc(F)cc(OC4CCOCC4)c3)cc12.
What is the InChIKey of N-tert-butylsulfonyl-5-[4-fluoro-2-[3-fluoro-5-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide?
The InChIKey is SMFCXZYKQCOPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N4O5S/c1-27(2,3)39(35,36)31-26(34)23-15-30-33-7-4-20(14-25(23)33)32-16-19(29)13-24(32)17-10-18(28)12-22(11-17)38-21-5-8-37-9-6-21/h4,7,10-12,14-15,19,21,24H,5-6,8-9,13,16H2,1-3H3,(H,31,34).
What are the key properties of N-tert-butylsulfonyl-5-[4-fluoro-2-[3-fluoro-5-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide?
N-tert-butylsulfonyl-5-[4-fluoro-2-[3-fluoro-5-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide has a molecular weight of 562.64 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfonyl-5-[4-fluoro-2-[3-fluoro-5-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide is sourced from PubChem (CID 123296409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).