N-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]butanamide

C28H33ClN4O5 — CID 158869696

IUPACN-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]butanamide
SMILESCCCC(=O)NC1CCN(c2ccc(-c3nc4c(cc3Cl)N=C(O[C@@H]3CO[C@H]5[C@@H]3OC[C@H]5O)C4)cc2)CC1
InChIInChI=1S/C28H33ClN4O5/c1-2-3-24(35)30-17-8-10-33(11-9-17)18-6-4-16(5-7-18)26-19(29)12-20-21(32-26)13-25(31-20)38-23-15-37-27-22(34)14-36-28(23)27/h4-7,12,17,22-23,27-28,34H,2-3,8-11,13-15H2,1H3,(H,30,35)/t22-,23-,27-,28-/m1/s1
InChIKeyJBROHDZXKGLGIT-DBWGNYCGSA-N
MW541.05 g/mol
LogP3.42
Rot. Bonds6

About N-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]butanamide

N-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]butanamide (PubChem CID 158869696) has the molecular formula C28H33ClN4O5 and a molecular weight of 541.05 g/mol. Its IUPAC name is N-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]butanamide.

Molecular Properties

Compound NameN-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]butanamide
PubChem CID158869696
Molecular FormulaC28H33ClN4O5
Molecular Weight541.05 g/mol
Exact Mass540.21
IUPAC NameN-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]butanamide
SMILESCCCC(=O)NC1CCN(c2ccc(-c3nc4c(cc3Cl)N=C(O[C@@H]3CO[C@H]5[C@@H]3OC[C@H]5O)C4)cc2)CC1
InChIInChI=1S/C28H33ClN4O5/c1-2-3-24(35)30-17-8-10-33(11-9-17)18-6-4-16(5-7-18)26-19(29)12-20-21(32-26)13-25(31-20)38-23-15-37-27-22(34)14-36-28(23)27/h4-7,12,17,22-23,27-28,34H,2-3,8-11,13-15H2,1H3,(H,30,35)/t22-,23-,27-,28-/m1/s1
InChIKeyJBROHDZXKGLGIT-DBWGNYCGSA-N
XLogP3.42
TPSA105.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.05
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]butanamide?
The IUPAC name of N-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]butanamide (CID 158869696) is N-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]butanamide.
What is the SMILES notation for N-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]butanamide?
The canonical SMILES for N-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]butanamide is CCCC(=O)NC1CCN(c2ccc(-c3nc4c(cc3Cl)N=C(O[C@@H]3CO[C@H]5[C@@H]3OC[C@H]5O)C4)cc2)CC1.
What is the InChIKey of N-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]butanamide?
The InChIKey is JBROHDZXKGLGIT-DBWGNYCGSA-N. The full InChI is InChI=1S/C28H33ClN4O5/c1-2-3-24(35)30-17-8-10-33(11-9-17)18-6-4-16(5-7-18)26-19(29)12-20-21(32-26)13-25(31-20)38-23-15-37-27-22(34)14-36-28(23)27/h4-7,12,17,22-23,27-28,34H,2-3,8-11,13-15H2,1H3,(H,30,35)/t22-,23-,27-,28-/m1/s1.
What are the key properties of N-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]butanamide?
N-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]butanamide has a molecular weight of 541.05 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-4-yl]butanamide is sourced from PubChem (CID 158869696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).