1-[[(3aR,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]-8-cyclopropyl-3,3-difluoro-1,8-diazaspiro[4.5]decane

C25H32ClF2N5O3 — CID 145364998

IUPAC1-[[(3aR,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]-8-cyclopropyl-3,3-difluoro-1,8-diazaspiro[4.5]decane
SMILESCC1(C)O[C@@H]2[C@@H](CN3CC(F)(F)CC34CCN(C3CC3)CC4)OC(n3ccc4c(Cl)ncnc43)[C@@H]2O1
InChIInChI=1S/C25H32ClF2N5O3/c1-23(2)35-18-17(34-22(19(18)36-23)33-8-5-16-20(26)29-14-30-21(16)33)11-32-13-25(27,28)12-24(32)6-9-31(10-7-24)15-3-4-15/h5,8,14-15,17-19,22H,3-4,6-7,9-13H2,1-2H3/t17-,18-,19-,22?/m1/s1
InChIKeyJFDPNAYRLQQJHD-BWBHUDGJSA-N
MW524.01 g/mol
LogP3.84
Rot. Bonds4

About 1-[[(3aR,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]-8-cyclopropyl-3,3-difluoro-1,8-diazaspiro[4.5]decane

1-[[(3aR,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]-8-cyclopropyl-3,3-difluoro-1,8-diazaspiro[4.5]decane (PubChem CID 145364998) has the molecular formula C25H32ClF2N5O3 and a molecular weight of 524.01 g/mol. Its IUPAC name is 1-[[(3aR,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]-8-cyclopropyl-3,3-difluoro-1,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name1-[[(3aR,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]-8-cyclopropyl-3,3-difluoro-1,8-diazaspiro[4.5]decane
PubChem CID145364998
Molecular FormulaC25H32ClF2N5O3
Molecular Weight524.01 g/mol
Exact Mass523.22
IUPAC Name1-[[(3aR,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]-8-cyclopropyl-3,3-difluoro-1,8-diazaspiro[4.5]decane
SMILESCC1(C)O[C@@H]2[C@@H](CN3CC(F)(F)CC34CCN(C3CC3)CC4)OC(n3ccc4c(Cl)ncnc43)[C@@H]2O1
InChIInChI=1S/C25H32ClF2N5O3/c1-23(2)35-18-17(34-22(19(18)36-23)33-8-5-16-20(26)29-14-30-21(16)33)11-32-13-25(27,28)12-24(32)6-9-31(10-7-24)15-3-4-15/h5,8,14-15,17-19,22H,3-4,6-7,9-13H2,1-2H3/t17-,18-,19-,22?/m1/s1
InChIKeyJFDPNAYRLQQJHD-BWBHUDGJSA-N
XLogP3.84
TPSA64.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.01
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[[(3aR,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]-8-cyclopropyl-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,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]-8-cyclopropyl-3,3-difluoro-1,8-diazaspiro[4.5]decane?
The IUPAC name of 1-[[(3aR,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]-8-cyclopropyl-3,3-difluoro-1,8-diazaspiro[4.5]decane (CID 145364998) is 1-[[(3aR,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]-8-cyclopropyl-3,3-difluoro-1,8-diazaspiro[4.5]decane.
What is the SMILES notation for 1-[[(3aR,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]-8-cyclopropyl-3,3-difluoro-1,8-diazaspiro[4.5]decane?
The canonical SMILES for 1-[[(3aR,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]-8-cyclopropyl-3,3-difluoro-1,8-diazaspiro[4.5]decane is CC1(C)O[C@@H]2[C@@H](CN3CC(F)(F)CC34CCN(C3CC3)CC4)OC(n3ccc4c(Cl)ncnc43)[C@@H]2O1.
What is the InChIKey of 1-[[(3aR,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]-8-cyclopropyl-3,3-difluoro-1,8-diazaspiro[4.5]decane?
The InChIKey is JFDPNAYRLQQJHD-BWBHUDGJSA-N. The full InChI is InChI=1S/C25H32ClF2N5O3/c1-23(2)35-18-17(34-22(19(18)36-23)33-8-5-16-20(26)29-14-30-21(16)33)11-32-13-25(27,28)12-24(32)6-9-31(10-7-24)15-3-4-15/h5,8,14-15,17-19,22H,3-4,6-7,9-13H2,1-2H3/t17-,18-,19-,22?/m1/s1.
What are the key properties of 1-[[(3aR,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]-8-cyclopropyl-3,3-difluoro-1,8-diazaspiro[4.5]decane?
1-[[(3aR,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]-8-cyclopropyl-3,3-difluoro-1,8-diazaspiro[4.5]decane has a molecular weight of 524.01 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3aR,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]-8-cyclopropyl-3,3-difluoro-1,8-diazaspiro[4.5]decane is sourced from PubChem (CID 145364998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).