1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decane

C22H28ClF2N5O3 — CID 130418600

IUPAC1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decane
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CN1CC(F)(F)CC13CCNCC3)O[C@H]2n1ccc2c(Cl)ncnc21
InChIInChI=1S/C22H28ClF2N5O3/c1-20(2)32-15-14(9-29-11-22(24,25)10-21(29)4-6-26-7-5-21)31-19(16(15)33-20)30-8-3-13-17(23)27-12-28-18(13)30/h3,8,12,14-16,19,26H,4-7,9-11H2,1-2H3/t14-,15-,16-,19-/m1/s1
InChIKeyAUCQRWWAEZDXOJ-YKTARERQSA-N
MW483.95 g/mol
LogP2.97
Rot. Bonds3

About 1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decane

1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decane (PubChem CID 130418600) has the molecular formula C22H28ClF2N5O3 and a molecular weight of 483.95 g/mol. Its IUPAC name is 1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decane
PubChem CID130418600
Molecular FormulaC22H28ClF2N5O3
Molecular Weight483.95 g/mol
Exact Mass483.18
IUPAC Name1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decane
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CN1CC(F)(F)CC13CCNCC3)O[C@H]2n1ccc2c(Cl)ncnc21
InChIInChI=1S/C22H28ClF2N5O3/c1-20(2)32-15-14(9-29-11-22(24,25)10-21(29)4-6-26-7-5-21)31-19(16(15)33-20)30-8-3-13-17(23)27-12-28-18(13)30/h3,8,12,14-16,19,26H,4-7,9-11H2,1-2H3/t14-,15-,16-,19-/m1/s1
InChIKeyAUCQRWWAEZDXOJ-YKTARERQSA-N
XLogP2.97
TPSA73.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decane?
The IUPAC name of 1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decane (CID 130418600) is 1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decane.
What is the SMILES notation for 1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decane?
The canonical SMILES for 1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decane is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CN1CC(F)(F)CC13CCNCC3)O[C@H]2n1ccc2c(Cl)ncnc21.
What is the InChIKey of 1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decane?
The InChIKey is AUCQRWWAEZDXOJ-YKTARERQSA-N. The full InChI is InChI=1S/C22H28ClF2N5O3/c1-20(2)32-15-14(9-29-11-22(24,25)10-21(29)4-6-26-7-5-21)31-19(16(15)33-20)30-8-3-13-17(23)27-12-28-18(13)30/h3,8,12,14-16,19,26H,4-7,9-11H2,1-2H3/t14-,15-,16-,19-/m1/s1.
What are the key properties of 1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decane?
1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decane has a molecular weight of 483.95 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decane is sourced from PubChem (CID 130418600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).