5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C30H33F5N8O3 — CID 172819723

IUPAC5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@@]6(CCNC6)C5)cn4)ncc3F)cc2n1C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32F2N8O.C2HF3O2/c1-17(2)38-18(3)34-26-21(29)10-20(11-23(26)38)25-22(30)13-33-27(36-25)35-24-5-4-19(12-32-24)14-37-8-9-39-28(16-37)6-7-31-15-28;3-2(4,5)1(6)7/h4-5,10-13,17,31H,6-9,14-16H2,1-3H3,(H,32,33,35,36);(H,6,7)/t28-;/m1./s1
InChIKeyUBDKWOLEWDDFCK-LNLSOMNWSA-N
MW648.64 g/mol
LogP5.00
Rot. Bonds6

About 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 172819723) has the molecular formula C30H33F5N8O3 and a molecular weight of 648.64 g/mol. Its IUPAC name is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID172819723
Molecular FormulaC30H33F5N8O3
Molecular Weight648.64 g/mol
Exact Mass648.26
IUPAC Name5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@@]6(CCNC6)C5)cn4)ncc3F)cc2n1C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32F2N8O.C2HF3O2/c1-17(2)38-18(3)34-26-21(29)10-20(11-23(26)38)25-22(30)13-33-27(36-25)35-24-5-4-19(12-32-24)14-37-8-9-39-28(16-37)6-7-31-15-28;3-2(4,5)1(6)7/h4-5,10-13,17,31H,6-9,14-16H2,1-3H3,(H,32,33,35,36);(H,6,7)/t28-;/m1./s1
InChIKeyUBDKWOLEWDDFCK-LNLSOMNWSA-N
XLogP5.00
TPSA130.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.64
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 172819723) is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@@]6(CCNC6)C5)cn4)ncc3F)cc2n1C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is UBDKWOLEWDDFCK-LNLSOMNWSA-N. The full InChI is InChI=1S/C28H32F2N8O.C2HF3O2/c1-17(2)38-18(3)34-26-21(29)10-20(11-23(26)38)25-22(30)13-33-27(36-25)35-24-5-4-19(12-32-24)14-37-8-9-39-28(16-37)6-7-31-15-28;3-2(4,5)1(6)7/h4-5,10-13,17,31H,6-9,14-16H2,1-3H3,(H,32,33,35,36);(H,6,7)/t28-;/m1./s1.
What are the key properties of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 648.64 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172819723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).