1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[1,2-a]pyridin-6-yl]phenyl]pyrazole-4-carboxamide

C27H28F2N6O2 — CID 169077778

IUPAC1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[1,2-a]pyridin-6-yl]phenyl]pyrazole-4-carboxamide
SMILESCc1cc(F)c(NC(=O)c2cnn(C(C)(C)C)c2F)cc1-c1cc(N2C[C@H]3C[C@@H]2CO3)c2nccn2c1
InChIInChI=1S/C27H28F2N6O2/c1-15-7-21(28)22(32-26(36)20-11-31-35(24(20)29)27(2,3)4)10-19(15)16-8-23(25-30-5-6-33(25)12-16)34-13-18-9-17(34)14-37-18/h5-8,10-12,17-18H,9,13-14H2,1-4H3,(H,32,36)/t17-,18-/m1/s1
InChIKeyVUXCAAUGEJRWOO-QZTJIDSGSA-N
MW506.56 g/mol
LogP4.77
Rot. Bonds4

About 1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[1,2-a]pyridin-6-yl]phenyl]pyrazole-4-carboxamide

1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[1,2-a]pyridin-6-yl]phenyl]pyrazole-4-carboxamide (PubChem CID 169077778) has the molecular formula C27H28F2N6O2 and a molecular weight of 506.56 g/mol. Its IUPAC name is 1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[1,2-a]pyridin-6-yl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[1,2-a]pyridin-6-yl]phenyl]pyrazole-4-carboxamide
PubChem CID169077778
Molecular FormulaC27H28F2N6O2
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Name1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[1,2-a]pyridin-6-yl]phenyl]pyrazole-4-carboxamide
SMILESCc1cc(F)c(NC(=O)c2cnn(C(C)(C)C)c2F)cc1-c1cc(N2C[C@H]3C[C@@H]2CO3)c2nccn2c1
InChIInChI=1S/C27H28F2N6O2/c1-15-7-21(28)22(32-26(36)20-11-31-35(24(20)29)27(2,3)4)10-19(15)16-8-23(25-30-5-6-33(25)12-16)34-13-18-9-17(34)14-37-18/h5-8,10-12,17-18H,9,13-14H2,1-4H3,(H,32,36)/t17-,18-/m1/s1
InChIKeyVUXCAAUGEJRWOO-QZTJIDSGSA-N
XLogP4.77
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[1,2-a]pyridin-6-yl]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[1,2-a]pyridin-6-yl]phenyl]pyrazole-4-carboxamide (CID 169077778) is 1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[1,2-a]pyridin-6-yl]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[1,2-a]pyridin-6-yl]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[1,2-a]pyridin-6-yl]phenyl]pyrazole-4-carboxamide is Cc1cc(F)c(NC(=O)c2cnn(C(C)(C)C)c2F)cc1-c1cc(N2C[C@H]3C[C@@H]2CO3)c2nccn2c1.
What is the InChIKey of 1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[1,2-a]pyridin-6-yl]phenyl]pyrazole-4-carboxamide?
The InChIKey is VUXCAAUGEJRWOO-QZTJIDSGSA-N. The full InChI is InChI=1S/C27H28F2N6O2/c1-15-7-21(28)22(32-26(36)20-11-31-35(24(20)29)27(2,3)4)10-19(15)16-8-23(25-30-5-6-33(25)12-16)34-13-18-9-17(34)14-37-18/h5-8,10-12,17-18H,9,13-14H2,1-4H3,(H,32,36)/t17-,18-/m1/s1.
What are the key properties of 1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[1,2-a]pyridin-6-yl]phenyl]pyrazole-4-carboxamide?
1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[1,2-a]pyridin-6-yl]phenyl]pyrazole-4-carboxamide has a molecular weight of 506.56 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[1,2-a]pyridin-6-yl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 169077778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).