N-[2,4-difluoro-3-[2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C30H32F5N7O3 — CID 155355110

IUPACN-[2,4-difluoro-3-[2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CC5CC[C@@H](C4)O5)nc3)c(F)c2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H32F5N7O3/c1-15-11-41(12-16(2)40(15)3)23-7-22(31)25(17-8-37-29(38-9-17)42-13-18-4-5-19(14-42)45-18)26(32)27(23)39-28(44)20-10-36-24(43)6-21(20)30(33,34)35/h6-10,15-16,18-19H,4-5,11-14H2,1-3H3,(H,36,43)(H,39,44)/t15-,16+,18-,19?/m0/s1
InChIKeyMWOVROGLMMXZNV-GKMDZDJDSA-N
MW633.62 g/mol
LogP4.28
Rot. Bonds5

About N-[2,4-difluoro-3-[2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[2,4-difluoro-3-[2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 155355110) has the molecular formula C30H32F5N7O3 and a molecular weight of 633.62 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID155355110
Molecular FormulaC30H32F5N7O3
Molecular Weight633.62 g/mol
Exact Mass633.25
IUPAC NameN-[2,4-difluoro-3-[2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CC5CC[C@@H](C4)O5)nc3)c(F)c2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H32F5N7O3/c1-15-11-41(12-16(2)40(15)3)23-7-22(31)25(17-8-37-29(38-9-17)42-13-18-4-5-19(14-42)45-18)26(32)27(23)39-28(44)20-10-36-24(43)6-21(20)30(33,34)35/h6-10,15-16,18-19H,4-5,11-14H2,1-3H3,(H,36,43)(H,39,44)/t15-,16+,18-,19?/m0/s1
InChIKeyMWOVROGLMMXZNV-GKMDZDJDSA-N
XLogP4.28
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.62
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2,4-difluoro-3-[2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[2,4-difluoro-3-[2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 155355110) is N-[2,4-difluoro-3-[2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[2,4-difluoro-3-[2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[2,4-difluoro-3-[2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CC5CC[C@@H](C4)O5)nc3)c(F)c2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[2,4-difluoro-3-[2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is MWOVROGLMMXZNV-GKMDZDJDSA-N. The full InChI is InChI=1S/C30H32F5N7O3/c1-15-11-41(12-16(2)40(15)3)23-7-22(31)25(17-8-37-29(38-9-17)42-13-18-4-5-19(14-42)45-18)26(32)27(23)39-28(44)20-10-36-24(43)6-21(20)30(33,34)35/h6-10,15-16,18-19H,4-5,11-14H2,1-3H3,(H,36,43)(H,39,44)/t15-,16+,18-,19?/m0/s1.
What are the key properties of N-[2,4-difluoro-3-[2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[2,4-difluoro-3-[2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 633.62 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 155355110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).