N-[4-(2-fluorophenyl)-6-methyl-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide

C26H28FN5O2 — CID 168821328

IUPACN-[4-(2-fluorophenyl)-6-methyl-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCc1cc(-c2ccccc2F)c(NC(=O)c2cnc(C(C)C)nc2)c(N2[C@@H]3CC[C@H]2COC3)n1
InChIInChI=1S/C26H28FN5O2/c1-15(2)24-28-11-17(12-29-24)26(33)31-23-21(20-6-4-5-7-22(20)27)10-16(3)30-25(23)32-18-8-9-19(32)14-34-13-18/h4-7,10-12,15,18-19H,8-9,13-14H2,1-3H3,(H,31,33)/t18-,19+
InChIKeyWULGHQHRRZGIRS-KDURUIRLSA-N
MW461.54 g/mol
LogP4.73
Rot. Bonds5

About N-[4-(2-fluorophenyl)-6-methyl-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide

N-[4-(2-fluorophenyl)-6-methyl-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 168821328) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[4-(2-fluorophenyl)-6-methyl-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(2-fluorophenyl)-6-methyl-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide
PubChem CID168821328
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC NameN-[4-(2-fluorophenyl)-6-methyl-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCc1cc(-c2ccccc2F)c(NC(=O)c2cnc(C(C)C)nc2)c(N2[C@@H]3CC[C@H]2COC3)n1
InChIInChI=1S/C26H28FN5O2/c1-15(2)24-28-11-17(12-29-24)26(33)31-23-21(20-6-4-5-7-22(20)27)10-16(3)30-25(23)32-18-8-9-19(32)14-34-13-18/h4-7,10-12,15,18-19H,8-9,13-14H2,1-3H3,(H,31,33)/t18-,19+
InChIKeyWULGHQHRRZGIRS-KDURUIRLSA-N
XLogP4.73
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-(2-fluorophenyl)-6-methyl-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-fluorophenyl)-6-methyl-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[4-(2-fluorophenyl)-6-methyl-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide (CID 168821328) is N-[4-(2-fluorophenyl)-6-methyl-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-(2-fluorophenyl)-6-methyl-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[4-(2-fluorophenyl)-6-methyl-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide is Cc1cc(-c2ccccc2F)c(NC(=O)c2cnc(C(C)C)nc2)c(N2[C@@H]3CC[C@H]2COC3)n1.
What is the InChIKey of N-[4-(2-fluorophenyl)-6-methyl-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is WULGHQHRRZGIRS-KDURUIRLSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-15(2)24-28-11-17(12-29-24)26(33)31-23-21(20-6-4-5-7-22(20)27)10-16(3)30-25(23)32-18-8-9-19(32)14-34-13-18/h4-7,10-12,15,18-19H,8-9,13-14H2,1-3H3,(H,31,33)/t18-,19+.
What are the key properties of N-[4-(2-fluorophenyl)-6-methyl-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide?
N-[4-(2-fluorophenyl)-6-methyl-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-fluorophenyl)-6-methyl-2-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 168821328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).