tert-butyl N-[(3R,4S)-1-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-fluoropiperidin-4-yl]carbamate

C29H35Cl2FN8O4 — CID 166027231

IUPACtert-butyl N-[(3R,4S)-1-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-fluoropiperidin-4-yl]carbamate
SMILESCn1nc2ccc(-c3nn(C4CCCCO4)c4nc(N5CC[C@H](NC(=O)OC(C)(C)C)[C@H](F)C5)n(C)c(=O)c34)c(Cl)c2c1Cl
InChIInChI=1S/C29H35Cl2FN8O4/c1-29(2,3)44-28(42)33-17-11-12-39(14-16(17)32)27-34-25-21(26(41)37(27)4)23(36-40(25)19-8-6-7-13-43-19)15-9-10-18-20(22(15)30)24(31)38(5)35-18/h9-10,16-17,19H,6-8,11-14H2,1-5H3,(H,33,42)/t16-,17+,19?/m1/s1
InChIKeyHBIDSFJYLOBQDY-FQZXCLDYSA-N
MW649.56 g/mol
LogP5.13
Rot. Bonds4

About tert-butyl N-[(3R,4S)-1-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-fluoropiperidin-4-yl]carbamate

tert-butyl N-[(3R,4S)-1-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-fluoropiperidin-4-yl]carbamate (PubChem CID 166027231) has the molecular formula C29H35Cl2FN8O4 and a molecular weight of 649.56 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-1-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-fluoropiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-1-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-fluoropiperidin-4-yl]carbamate
PubChem CID166027231
Molecular FormulaC29H35Cl2FN8O4
Molecular Weight649.56 g/mol
Exact Mass648.21
IUPAC Nametert-butyl N-[(3R,4S)-1-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-fluoropiperidin-4-yl]carbamate
SMILESCn1nc2ccc(-c3nn(C4CCCCO4)c4nc(N5CC[C@H](NC(=O)OC(C)(C)C)[C@H](F)C5)n(C)c(=O)c34)c(Cl)c2c1Cl
InChIInChI=1S/C29H35Cl2FN8O4/c1-29(2,3)44-28(42)33-17-11-12-39(14-16(17)32)27-34-25-21(26(41)37(27)4)23(36-40(25)19-8-6-7-13-43-19)15-9-10-18-20(22(15)30)24(31)38(5)35-18/h9-10,16-17,19H,6-8,11-14H2,1-5H3,(H,33,42)/t16-,17+,19?/m1/s1
InChIKeyHBIDSFJYLOBQDY-FQZXCLDYSA-N
XLogP5.13
TPSA121.33 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.56
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(3R,4S)-1-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-fluoropiperidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-1-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-fluoropiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-1-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-fluoropiperidin-4-yl]carbamate (CID 166027231) is tert-butyl N-[(3R,4S)-1-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-fluoropiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-1-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-fluoropiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-1-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-fluoropiperidin-4-yl]carbamate is Cn1nc2ccc(-c3nn(C4CCCCO4)c4nc(N5CC[C@H](NC(=O)OC(C)(C)C)[C@H](F)C5)n(C)c(=O)c34)c(Cl)c2c1Cl.
What is the InChIKey of tert-butyl N-[(3R,4S)-1-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-fluoropiperidin-4-yl]carbamate?
The InChIKey is HBIDSFJYLOBQDY-FQZXCLDYSA-N. The full InChI is InChI=1S/C29H35Cl2FN8O4/c1-29(2,3)44-28(42)33-17-11-12-39(14-16(17)32)27-34-25-21(26(41)37(27)4)23(36-40(25)19-8-6-7-13-43-19)15-9-10-18-20(22(15)30)24(31)38(5)35-18/h9-10,16-17,19H,6-8,11-14H2,1-5H3,(H,33,42)/t16-,17+,19?/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S)-1-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-fluoropiperidin-4-yl]carbamate?
tert-butyl N-[(3R,4S)-1-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-fluoropiperidin-4-yl]carbamate has a molecular weight of 649.56 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-1-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-fluoropiperidin-4-yl]carbamate is sourced from PubChem (CID 166027231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).